2-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 278950
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(=O)N(CCC1C(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CCC(C1=O)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-9(2)10-3-5-11(6-4-10)15-8-7-12(13(15)16)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
• InChIKey: OMXHAZIHQOVUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropylphenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 2-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09816610
• PubChem SID: 164334860
• PubChem CID: 24275217

CALCULATED PROPERTIES

• Acid pKa: 3.8691459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64626586
• LogD (pH = 7.4): -0.9475443
• Log P: 2.2817132
• Molar Refractivity: 67.4147 cm^3
• Polarizability: 25.972706 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.926

Product Information

• Purity: 95%