3-{4-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]phenyl}benzoic acid

• ChemBase ID: 62206
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: C1(=O)N(CCC1Cc1ccc(c2cc(C(=O)O)ccc2)cc1)C
• Canonical SMILES: CN1CCC(C1=O)Cc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H19NO3/c1-20-10-9-16(18(20)21)11-13-5-7-14(8-6-13)15-3-2-4-17(12-15)19(22)23/h2-8,12,16H,9-11H2,1H3,(H,22,23)
• InChIKey: NEHPTLICXQVUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]phenyl}benzoic acid
• IUPAC Traditional name: 3-{4-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]phenyl}benzoic acid
• Synonyms: 4'-(1-Methyl-2-oxo-pyrrolidin-3-ylmethyl)-biphenyl-3-carboxylic acid

Database IDs

• MDL Number: MFCD21605837
• PubChem SID: 162027945
• PubChem CID: 66509316

CALCULATED PROPERTIES

• Acid pKa: 3.99869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5594887
• LogD (pH = 7.4): -0.08959031
• Log P: 3.070234
• Molar Refractivity: 88.8175 cm^3
• Polarizability: 35.129665 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false