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

• ChemBase ID: 243869
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: C1(C(N(C(=O)C1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccc(cc1)F)C
• InChI: InChI=1S/C12H12FNO3/c1-14-10(15)6-9(12(16)17)11(14)7-2-4-8(13)5-3-7/h2-5,9,11H,6H2,1H3,(H,16,17)
• InChIKey: YAFCYESBJWJEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07379674
• PubChem SID: 164299779
• PubChem CID: 23345243

CALCULATED PROPERTIES

• Acid pKa: 3.9837227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57545537
• LogD (pH = 7.4): -2.2186713
• Log P: 0.94966084
• Molar Refractivity: 57.7397 cm^3
• Polarizability: 22.138344 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%