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

• ChemBase ID: 118097
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(C(=O)C)cc1
• Canonical SMILES: OC(=O)C1CN(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)
• InChIKey: SQGYWRZISBCKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100394-11-4
• MDL Number: MFCD01571218
• PubChem SID: 162089450
• PubChem CID: 4118828

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Partition Coefficient: 0.307

Product Information

• Purity: 95+%