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L-Proline beta-naphthylamide hydrochloride

PubChem CID
16218571
Structure
L-Proline beta-naphthylamide hydrochloride_small.png
L-Proline beta-naphthylamide hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 97216-16-5
  • L-Proline beta-naphthylamide hydrochloride
  • 169553-07-5
  • L-Proline-2-naphthylamide hydrochloride
  • (2S)-N-naphthalen-2-ylpyrrolidine-2-carboxamide;hydrochloride
Molecular Weight
276.76 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-07-16
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
L-Proline beta-naphthylamide hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Pro-NA.HCl
Sequence
P

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-N-naphthalen-2-ylpyrrolidine-2-carboxamide;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C15H16N2O.ClH/c18-15(14-6-3-9-16-14)17-13-8-7-11-4-1-2-5-12(11)10-13;/h1-2,4-5,7-8,10,14,16H,3,6,9H2,(H,17,18);1H/t14-;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

UKXYCTFKKXKIPY-UQKRIMTDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C1C[C@H](NC1)C(=O)NC2=CC3=CC=CC=C3C=C2.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C15H17ClN2O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

97216-16-5

3.3.2 DSSTox Substance ID

3.3.3 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.76 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
276.1029409 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
276.1029409 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
41.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
305
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Spectral Information

5.1 IR Spectra

5.1.1 FTIR Spectra

Instrument Name
Bio-Rad FTS
Technique
KBr0
Source of Sample
Sigma-Aldrich Company LLC
Catalog Number
<a href=https://www.sigmaaldrich.com/US/en/product/sigma/P1380>P1380</a>
Lot Number
88F0611
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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5.1.2 ATR-IR Spectra

Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Sigma-Aldrich Company Llc
Catalog Number
<a href=https://www.sigmaaldrich.com/US/en/product/sigma/P1380>P1380</a>
Lot Number
88F0611
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

5.2 Raman Spectra

Technique
FT-Raman
Source of Spectrum
Forensic Spectral Research
Source of Sample
Sigma-Aldrich Company Llc
Catalog Number
<a href=https://www.sigmaaldrich.com/US/en/product/sigma/P1380>P1380</a>
Lot Number
88F0611
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

7 Chemical Vendors

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Classification

9.1 UN GHS Classification

9.2 EPA DSSTox Classification

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    2-Pyrrolidinecarboxamide, N-2-naphthalenyl-, hydrochloride (1:1), (2S)-
    https://commonchemistry.cas.org/detail?cas_rn=169553-07-5
  2. EPA DSSTox
    N-Naphthalen-2-yl-L-prolinamide--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID20584973
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. SpectraBase
    L-Proline β-naphthylamide hydrochloride
    https://spectrabase.com/spectrum/IiIld1zL0kp
    L-Proline β-naphthylamide hydrochloride
    https://spectrabase.com/spectrum/JFDULspEslU
    L-Proline ß-naphthylamide HCl
    https://spectrabase.com/spectrum/1v26HdVCQcm
  4. Wikidata
    N-Naphthalen-2-yl-L-prolinamide--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82476746
  5. PubChem
  6. GHS Classification (UNECE)
  7. PATENTSCOPE (WIPO)
CONTENTS