5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 54295
• Molecular Formular: C12H10F3NO4
• Molecular Mass: 289.2073096
• Monoisotopic Mass: 289.05619247
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H10F3NO4/c13-12(14,15)20-9-4-2-1-3-8(9)16-6-7(11(18)19)5-10(16)17/h1-4,7H,5-6H2,(H,18,19)
• InChIKey: RVOPSZJREVIITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(2-trifluoromethoxy-phenyl)-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09816108
• PubChem SID: 162059058
• PubChem CID: 20116388

CALCULATED PROPERTIES

• Acid pKa: 3.8067768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41613832
• LogD (pH = 7.4): -1.1474684
• Log P: 2.1117887
• Molar Refractivity: 56.0884 cm^3
• Polarizability: 22.679913 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%