(2S,3R)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 282040
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: [C@@H]1([C@@H](C(F)(F)F)NCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCN[C@@H]1C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)4-3(5(11)12)1-2-10-4/h3-4,10H,1-2H2,(H,11,12)/t3-,4+/m1/s1
• InChIKey: ZNSRLKAYJUJFGW-DMTCNVIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2S,3R)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (2S,3R)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16990698
• PubChem SID: 180667571
• PubChem CID: 50990454

CALCULATED PROPERTIES

• Acid pKa: 2.9133444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7667751
• LogD (pH = 7.4): -2.574711
• Log P: -1.7324672
• Molar Refractivity: 33.4406 cm^3
• Polarizability: 12.827755 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.715

Product Information

• Purity: 95%