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

• ChemBase ID: 262437
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: C1(=O)N(CCC1C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H10FNO3/c12-7-1-3-8(4-2-7)13-6-5-9(10(13)14)11(15)16/h1-4,9H,5-6H2,(H,15,16)
• InChIKey: GKKWONDBUXUCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03932872
• PubChem SID: 164318347
• PubChem CID: 4182007

CALCULATED PROPERTIES

• Acid pKa: 3.668035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65027803
• LogD (pH = 7.4): -2.1386633
• Log P: 1.179406
• Molar Refractivity: 53.4403 cm^3
• Polarizability: 20.31148 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%