1-(2-Carboxyphenyl)-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.1255147-76-2

CAS: 1255147-76-2 Cat. No.: C986900 PubChem CID: 51342165

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)C2=CC=CC=C2C(=O)O)C(=O)O
• IUPAC Name: 1-(2-carboxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: ONLLTVWUGWKXGX-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO5/c14-10-5-7(11(15)16)6-13(10)9-4-2-1-3-8(9)12(17)18/h1-4,7H,5-6H2,(H,15,16)(H,17,18)
• Isomeric SMILES: C1C(CN(C1=O)C2=CC=CC=C2C(=O)O)C(=O)O
• PubChem CID: 51342165

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpyrrolidines Benzoic acids Pyrrolidine carboxylic acids Oxoprolines Benzoyl derivatives Pyrrolidine-2-ones Vinylogous amides Tertiary carboxylic acid amides Pyrroles Tertiary amines Amino acids Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Benzoic acid - Benzoyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Oxoproline - Pyrrolidone - 2-pyrrolidone - Pyrrole - Pyrrolidine - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Lactam - Amino acid - Tertiary amine - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 249.220 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 249.064 Da
• Monoisotopic Mass: 249.064 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 381.000
• 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