1-cyclopropyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 242353
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C1(C(N(C(=O)C1)C1CC1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1C(CC(=O)N1C1CC1)C(=O)O
• InChI: InChI=1S/C15H17NO4/c1-20-11-6-2-9(3-7-11)14-12(15(18)19)8-13(17)16(14)10-4-5-10/h2-3,6-7,10,12,14H,4-5,8H2,1H3,(H,18,19)
• InChIKey: IKVZZFZSCXRLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopropyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-cyclopropyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07379758
• PubChem SID: 164298263
• PubChem CID: 52983495

CALCULATED PROPERTIES

• Acid pKa: 4.0926013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3059546
• LogD (pH = 7.4): -1.9887238
• Log P: 1.1148522
• Molar Refractivity: 71.1977 cm^3
• Polarizability: 27.87895 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%