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

• ChemBase ID: 277789
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: [C@H]1(C(F)(F)F)[C@@H](C(=O)O)NCC1
• Canonical SMILES: OC(=O)[C@H]1NCC[C@H]1C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)3-1-2-10-4(3)5(11)12/h3-4,10H,1-2H2,(H,11,12)/t3-,4+/m1/s1
• InChIKey: XBIQIKRXEMTIOI-DMTCNVIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686531
• PubChem SID: 164333699
• PubChem CID: 54594755

CALCULATED PROPERTIES

• Acid pKa: 1.2441185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1622298
• LogD (pH = 7.4): -2.1627061
• Log P: -2.1622303
• Molar Refractivity: 33.3168 cm^3
• Polarizability: 12.827411 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.22

Product Information

• Purity: 95%