(S)-N-(2-Benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide - ≥98% , CAS No.96293-17-3

CAS: 96293-17-3 Cat. No.: S405273 Molecular Weight: 384.48 PubChem CID: 980835

GRADE & PURITY ≥98%

Synonyms

AS-10082 | IPSABLMEYFYEHS-QHCPKHFHSA-N | (S)-2-[N'-(N-Benzylprolyl)amino]benzophenone | DTXSID90359670 | SCHEMBL601411 | WDA29317 | B5519 | MFCD00145260 | 2-Pyrrolidinecarboxamide, N-(2-benzoylphenyl)-1-(phenylmethyl)-, (2S)- | N-(2-benzoylphenyl)-1-benzy

Storage

Room temperature

Overview

Maximum Absorption Wavelength:240(MeOH)nm

Specifications

Synonyms

AS-10082 | IPSABLMEYFYEHS-QHCPKHFHSA-N | (S)-2-[N'-(N-Benzylprolyl)amino]benzophenone | DTXSID90359670 | SCHEMBL601411 | WDA29317 | B5519 | MFCD00145260 | 2-Pyrrolidinecarboxamide, N-(2-benzoylphenyl)-1-(phenylmethyl)-, (2S)- | N-(2-benzoylphenyl)-1-benzy

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191695
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191695
• Canonical Smiles: C1CC(N(C1)CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)C4=CC=CC=C4
• IUPAC Name: (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide
• InChIKey: IPSABLMEYFYEHS-QHCPKHFHSA-N
• INCHI: 1S/C25H24N2O2/c28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,26,29)/t23-/m0/s1
• Isomeric SMILES: C1C[C@H](N(C1)CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)C4=CC=CC=C4
• PubChem CID: 980835
• Molecular Weight: 384.48
• Reaxy-Rn: 3567916

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Proline and derivatives Aryl-phenylketones Diphenylmethanes Alpha amino acid amides Anilides Pyrrolidinecarboxamides Phenylmethylamines Benzoyl derivatives N-arylamides Benzylamines Aralkylamines N-alkylpyrrolidines Vinylogous amides Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Proline or derivatives - Aryl-phenylketone - Diphenylmethane - Alpha-amino acid amide - Alpha-amino acid or derivatives - Anilide - Benzoyl - Benzylamine - Phenylmethylamine - Pyrrolidine carboxylic acid or derivatives - Aryl ketone - N-arylamide - Pyrrolidine-2-carboxamide - Aralkylamine - N-alkylpyrrolidine - Vinylogous amide - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Ketone - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Specific Rotation[α]: -139° (C=1,MeOH)
• Melt Point(°C): 100 °C
• Molecular Weight: 384.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 384.184 Da
• Monoisotopic Mass: 384.184 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1