4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

• ChemBase ID: 249210
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CCC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCCN1Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11-2-1-7-13(11)8-9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
• InChIKey: MXSDEKJNUFFBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD06655630
• PubChem SID: 164305120
• PubChem CID: 4962200

CALCULATED PROPERTIES

• Acid pKa: 4.065201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4208728
• LogD (pH = 7.4): -2.094366
• Log P: 1.0261228
• Molar Refractivity: 59.0234 cm^3
• Polarizability: 22.360035 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.784

Product Information

• Purity: 95%