3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 244051
• Molecular Formular: C6H8F3NO3
• Molecular Mass: 199.1278296
• Monoisotopic Mass: 199.04562778
• SMILES: OC(=O)C1NCCC1(O)C(F)(F)F
• Canonical SMILES: OC(=O)C1NCCC1(O)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO3/c7-6(8,9)5(13)1-2-10-3(5)4(11)12/h3,10,13H,1-2H2,(H,11,12)
• InChIKey: OYHYGANEXOYGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• Synonyms: 3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD22628432
• PubChem SID: 164299961
• PubChem CID: 71757399

CALCULATED PROPERTIES

• Acid pKa: 1.1596574
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8374646
• LogD (pH = 7.4): -2.843689
• Log P: -2.8374453
• Molar Refractivity: 34.7219 cm^3
• Polarizability: 13.5854645 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.32

Product Information

• Purity: null%