1-(2-Methoxyphenyl)-2-oxo-3-pyrrolidinecarboxylic acid - ≥95% , CAS No.618070-28-3

CAS: 618070-28-3 Cat. No.: M1046201 Molecular Weight: 235.239 EC Number: 632-180-7 PubChem CID: 4344448

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCC(C2=O)C(=O)O
• IUPAC Name: 1-(2-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
• InChIKey: QMNGUAWXPGHDJO-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4/c1-17-10-5-3-2-4-9(10)13-7-6-8(11(13)14)12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• Isomeric SMILES: COC1=CC=CC=C1N2CCC(C2=O)C(=O)O
• PubChem CID: 4344448
• Molecular Weight: 235.239

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 Pyrrolidine carboxylic acids Phenoxy compounds Oxoprolines Anisoles Methoxybenzenes Alkyl aryl ethers Pyrrolidine-2-ones 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Pyrroles Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Methoxyaniline - Phenoxy compound - Anisole - Oxoproline - Phenol ether - Methoxybenzene - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Lactam - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen 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

• Melt Point(°C): 129-130°
• Molecular Weight: 235.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 318.000
• 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