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Methyl (1-acetyl-2-piperidinyl)(phenyl)acetate

PubChem CID
558740
Structure
Methyl (1-acetyl-2-piperidinyl)(phenyl)acetate_small.png
Methyl (1-acetyl-2-piperidinyl)(phenyl)acetate_3D_Structure.png
Molecular Formula
Synonyms
  • Methyl (1-acetyl-2-piperidinyl)(phenyl)acetate
  • RXBIAYQZRPJNGE-UHFFFAOYSA-N
  • Methyl (1-acetyl-2-piperidinyl)(phenyl)acetate #
Molecular Weight
275.34 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl (1-acetyl-2-piperidinyl)(phenyl)acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-(1-acetylpiperidin-2-yl)-2-phenylacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C16H21NO3/c1-12(18)17-11-7-6-10-14(17)15(16(19)20-2)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

RXBIAYQZRPJNGE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)N1CCCCC1C(C2=CC=CC=C2)C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C16H21NO3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
275.34 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
275.15214353 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
275.15214353 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
46.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
350
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2021.05.07)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

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NIST Number
119483
Library
Main library
Total Peaks
18
m/z Top Peak
84
m/z 2nd Highest
126
m/z 3rd Highest
112
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Technique
GC/MS
Source of Spectrum
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Copyright
Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 Springer Nature References

7 Information Sources

CONTENTS