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

• ChemBase ID: 118485
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H13NO4/c1-8(15)9-3-2-4-11(5-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
• InChIKey: DOOHFSCDNBLYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03700353
• PubChem SID: 162099085
• PubChem CID: 4176624

CALCULATED PROPERTIES

• Acid pKa: 3.8175776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4468956
• LogD (pH = 7.4): -3.0158973
• Log P: 0.2383247
• Molar Refractivity: 63.4209 cm^3
• Polarizability: 24.309076 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.344

Product Information

• Purity: 95+%