rel-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 796439
• Molecular Formular: C17H20F3NO4
• Molecular Mass: 359.3402096
• Monoisotopic Mass: 359.13444279
• SMILES: N1(C[C@H]([C@@H](C1)c1cc(ccc1)C(F)(F)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-5-4-6-11(7-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: UOAPWTFROWHGSC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: rel-(3R,4S)-1-(tert-butoxycarbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: trans-1-(tert-Butoxycarbonyl)-4-(3-(trifluoroMethyl)phenyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 169248-97-9

CALCULATED PROPERTIES

• Acid pKa: 4.4217367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1398273
• LogD (pH = 7.4): 0.38023844
• Log P: 3.2513893
• Molar Refractivity: 83.8557 cm^3
• Polarizability: 31.67123 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%