1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 283162
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: C1(=O)N(c2cc(Cl)ccc2)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C11H10ClNO3/c12-7-2-1-3-8(6-7)13-5-4-9(10(13)14)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)
• InChIKey: KDULWPXRFVQNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03932880
• PubChem SID: 180668693
• PubChem CID: 4122939

CALCULATED PROPERTIES

• Acid pKa: 3.67353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18362793
• LogD (pH = 7.4): -1.6751951
• Log P: 1.6407487
• Molar Refractivity: 58.0287 cm^3
• Polarizability: 22.477438 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%