1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carboxamide - ≥95% , CAS No.443638-17-3

CAS: 443638-17-3 Cat. No.: M1056628 Molecular Weight: 234.26 PubChem CID: 586084

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CC(CC2=O)C(=O)N
• IUPAC Name: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• InChIKey: XIQFJODEOCNRBV-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O3/c1-17-10-4-2-9(3-5-10)14-7-8(12(13)16)6-11(14)15/h2-5,8H,6-7H2,1H3,(H2,13,16)
• Isomeric SMILES: COC1=CC=C(C=C1)N2CC(CC2=O)C(=O)N
• PubChem CID: 586084
• Molecular Weight: 234.26

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: Methoxyanilines Pyrrolidinecarboxamides Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Primary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Methoxyaniline - Anisole - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-3-carboxamide - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Primary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - 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: 234.250 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 311.000
• 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