1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 254046
• Molecular Formular: C11H9FN2O5
• Molecular Mass: 268.1979632
• Monoisotopic Mass: 268.04954962
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc([N+](=O)[O-])c(cc1)F
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C11H9FN2O5/c12-8-2-1-7(4-9(8)14(18)19)13-5-6(11(16)17)3-10(13)15/h1-2,4,6H,3,5H2,(H,16,17)
• InChIKey: OYTOPXTXZVALGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08442187
• PubChem SID: 164309956
• PubChem CID: 16769042

CALCULATED PROPERTIES

• Acid pKa: 3.090555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6160169
• LogD (pH = 7.4): -2.6994393
• Log P: 0.7633633
• Molar Refractivity: 60.5592 cm^3
• Polarizability: 22.386915 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%