(3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 282039
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: [C@H]1([C@@H](C(=O)O)CNC1)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h3-4,10H,1-2H2,(H,11,12)/t3-,4-/m0/s1
• InChIKey: PDWZJYCKCFENCX-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16990697
• PubChem SID: 180667570
• PubChem CID: 50990458

CALCULATED PROPERTIES

• Acid pKa: 2.9223597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4534028
• LogD (pH = 7.4): -2.4530172
• Log P: -2.4527144
• Molar Refractivity: 33.5728 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): -2.115

Product Information

• Purity: 95%