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2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide

PubChem CID
10106303
Structure
2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide_small.png
2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide_3D_Structure.png
2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide__Crystal_Structure.png
Molecular Formula
Synonyms
  • 10549-15-2
  • alpha-Oxo-N-[(R)-1-phenylethyl]phenylacetamide
  • 2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
  • DTXSID00435732
  • (R)-2-Oxo-2-phenyl-N-(1-phenylethyl)acetamide
Molecular Weight
253.29 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 2
View All
CCDC Number
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C16H15NO2/c1-12(13-8-4-2-5-9-13)17-16(19)15(18)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)/t12-/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KCDFERKGOUXJDD-GFCCVEGCSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C[C@H](C1=CC=CC=C1)NC(=O)C(=O)C2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C16H15NO2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

10549-15-2

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
253.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
253.110278721 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
253.110278721 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
46.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
315
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
422290
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
422290
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

Instrument Name
Bruker Tensor 27 FT-IR
Technique
KBr0
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Sigma-Aldrich Company Llc.
Catalog Number
422290
Lot Number
06528TF
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2.2 ATR-IR Spectra

1 of 2
Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Sigma-Aldrich Company Llc.
Catalog Number
422290
Lot Number
06528TF
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Sample
Aldrich
Catalog Number
422290
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 Raman Spectra

Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories
Source of Sample
Sigma-Aldrich Company Llc.
Catalog Number
422290
Lot Number
06528TF
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

8 Patents

8.1 WIPO PATENTSCOPE

9 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. EPA DSSTox
    2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
    https://comptox.epa.gov/dashboard/DTXSID00435732
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. SpectraBase
    2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
    https://spectrabase.com/spectrum/1n5CZyWP3Ts
    2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
    https://spectrabase.com/spectrum/KLxuJloBBK4
    2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
    https://spectrabase.com/spectrum/6NEW0ZwroeJ
    alpha-Oxo-N-[(R)-1-phenylethyl]phenylacetamide
    https://spectrabase.com/spectrum/Ih1UiqacZzC
    alpha-Oxo-N-[(R)-1-phenylethyl]phenylacetamide
    https://spectrabase.com/spectrum/4z2GYWFnuUx
    alpha-Oxo-N-[(R)-1-phenylethyl]phenylacetamide
    https://spectrabase.com/spectrum/ESbDjrKf3lF
  5. The Cambridge Structural Database
  6. Wikidata
    2-Oxo-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
    https://www.wikidata.org/wiki/Q82250818
  7. PubChem
  8. PATENTSCOPE (WIPO)
CONTENTS