(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 5458
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: O=C(C)c1ccc(cc1)N1C(=O)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1
• InChIKey: SQGYWRZISBCKMW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 160968886; 99444296
• PubChem CID: 2376771

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6256661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6322674
• LogD (pH = 7.4): -3.095585
• Log P: 0.2383247
• Molar Refractivity: 63.4209 cm^3
• Polarizability: 24.308928 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.75
• LOG S: -2.24
• Solubility (Water): 1.43e+00 g/l

DETAILS

DrugBank - DB07825

Drug information: experimental