1-Benzyl-5-oxopyrrolidine-3-carboxamide - ≥97% , CAS No.116041-19-1

CAS: 116041-19-1 Cat. No.: B691111 Molecular Weight: 218.25 PubChem CID: 5221754

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)N
• IUPAC Name: 1-benzyl-5-oxopyrrolidine-3-carboxamide
• InChIKey: GXFFGHGZXQWFHG-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O2/c13-12(16)10-6-11(15)14(8-10)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,16)
• Isomeric SMILES: C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)N
• PubChem CID: 5221754
• Molecular Weight: 218.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinecarboxamides
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Primary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidine-3-carboxamide - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidinecarboxamides. These are pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

• Molecular Weight: 218.250 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 218.106 Da
• Monoisotopic Mass: 218.106 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 285.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1