1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 31641
• Molecular Formular: C12H11Cl2NO3
• Molecular Mass: 288.12664
• Monoisotopic Mass: 287.01159858
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H11Cl2NO3/c13-9-2-1-7(3-10(9)14)5-15-6-8(12(17)18)4-11(15)16/h1-3,8H,4-6H2,(H,17,18)
• InChIKey: QIQQYWCDOVFAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,4-Dichloro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08164345
• PubChem SID: 160994948
• PubChem CID: 16641950

CALCULATED PROPERTIES

• Acid pKa: 3.7401762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19529009
• LogD (pH = 7.4): -1.3335575
• Log P: 1.9552813
• Molar Refractivity: 67.4627 cm^3
• Polarizability: 26.281965 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false