2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 248592
• Molecular Formular: C14H15ClFNO4
• Molecular Mass: 315.7246032
• Monoisotopic Mass: 315.06736387
• SMILES: C1(C(N(C(=O)C1)CCOC)c1cc(c(cc1)Cl)F)C(=O)O
• Canonical SMILES: COCCN1C(=O)CC(C1c1ccc(c(c1)F)Cl)C(=O)O
• InChI: InChI=1S/C14H15ClFNO4/c1-21-5-4-17-12(18)7-9(14(19)20)13(17)8-2-3-10(15)11(16)6-8/h2-3,6,9,13H,4-5,7H2,1H3,(H,19,20)
• InChIKey: GAWYAVVKHFOUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 164304502
• PubChem CID: 53608313

CALCULATED PROPERTIES

• Acid pKa: 3.8918562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10681685
• LogD (pH = 7.4): -1.7110502
• Log P: 1.5067301
• Molar Refractivity: 73.588 cm^3
• Polarizability: 28.50888 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%