2-(3-fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 44428
• Molecular Formular: C14H16FNO4
• Molecular Mass: 281.2795432
• Monoisotopic Mass: 281.10633622
• SMILES: N1(C(C(CC1C(=O)OC)C(=O)O)c1cc(F)ccc1)C
• Canonical SMILES: COC(=O)C1CC(C(N1C)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C14H16FNO4/c1-16-11(14(19)20-2)7-10(13(17)18)12(16)8-4-3-5-9(15)6-8/h3-6,10-12H,7H2,1-2H3,(H,17,18)
• InChIKey: ZWNXMFQONCRUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid
• Synonyms: 2-(3-Fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid; 2-(3-Fluorophenyl)-5-(methoxycarbonyl)-1-methyl-3-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08689803
• PubChem SID: 162049191
• PubChem CID: 18526249

CALCULATED PROPERTIES

• Acid pKa: 3.167642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7788308
• LogD (pH = 7.4): -1.387636
• Log P: -0.7649178
• Molar Refractivity: 68.7132 cm^3
• Polarizability: 26.896181 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%