1-(2-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.63675-14-9

CAS: 63675-14-9 Cat. No.: I1343799 PubChem CID: 647180

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=CC=C1N2CC(CC2=O)C(=O)O
• IUPAC Name: 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
• InChIKey: FBUFPMCSGREAOI-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO3/c1-9(2)11-5-3-4-6-12(11)15-8-10(14(17)18)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
• Isomeric SMILES: CC(C)C1=CC=CC=C1N2CC(CC2=O)C(=O)O
• PubChem CID: 647180

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: Phenylpropanes Cumenes Pyrrolidine carboxylic acids Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Cumene - Phenylpropane - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - 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: 247.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 247.121 Da
• Monoisotopic Mass: 247.121 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 340.000
• 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