1-[4-(Ethoxycarbonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.133749-60-7

CAS: 133749-60-7 Cat. No.: E1057105 Molecular Weight: 277.28 PubChem CID: 2970208

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
• IUPAC Name: 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: NPXFWULBRYXNLT-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO5/c1-2-20-14(19)9-3-5-11(6-4-9)15-8-10(13(17)18)7-12(15)16/h3-6,10H,2,7-8H2,1H3,(H,17,18)
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
• PubChem CID: 2970208
• Molecular Weight: 277.28

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 acid esters Pyrrolidine carboxylic acids Oxoprolines Benzoyl derivatives Pyrrolidine-2-ones Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Pyrroles Carboxylic acid esters Lactams Carboxylic acids Azacyclic compounds Organic oxides Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Benzoate ester - Benzoyl - Oxoproline - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Dicarboxylic acid or derivatives - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Carboxamide group - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - 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: 277.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 277.095 Da
• Monoisotopic Mass: 277.095 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 400.000
• 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