1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 256221
• Molecular Formular: C11H9Cl2NO3
• Molecular Mass: 274.10006
• Monoisotopic Mass: 272.99594851
• SMILES: C1(=O)N(c2cc(cc(c2)Cl)Cl)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C11H9Cl2NO3/c12-6-3-7(13)5-8(4-6)14-2-1-9(10(14)15)11(16)17/h3-5,9H,1-2H2,(H,16,17)
• InChIKey: NOEUDKREIFBPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09815849
• PubChem SID: 164312131
• PubChem CID: 24275248

CALCULATED PROPERTIES

• Acid pKa: 3.4286044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18459697
• LogD (pH = 7.4): -1.1507121
• Log P: 2.2447934
• Molar Refractivity: 62.8335 cm^3
• Polarizability: 24.433613 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%