1-(4-Aminophenyl)-5-oxopyrrolidine-3-carboxylic acid - ≥95% , CAS No.346637-44-3

CAS: 346637-44-3 Cat. No.: A1042983 Molecular Weight: 220.220

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)C2=CC=C(C=C2)N)C(=O)O
• IUPAC Name: 1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: QRSAYPXWBFJXBT-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6,12H2,(H,15,16)
• Molecular Weight: 220.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrrolidine carboxylic acids Oxoprolines Aniline and substituted anilines Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Amino acids Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aniline or substituted anilines - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Primary amine - Amine - Carbonyl group - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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: 220.220 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.085 Da
• Monoisotopic Mass: 220.085 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 298.000
• 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