tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

• ChemBase ID: 800075
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: N1(C[C@@H]([C@H](C1)c1c(cccc1)C(F)(F)F)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@@H]1c1ccccc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-11(8-21)13(10-22)12-6-4-5-7-14(12)17(18,19)20/h4-7,11,13H,8-10,21H2,1-3H3/t11-,13-/m0/s1
• InChIKey: AOCJPHKSOFDTNM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
• Synonyms: (3S,4S)-tert-butyl 3-(aminomethyl)-4-(2-(trifluoromethyl)phenyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260617-21-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26267108
• LogD (pH = 7.4): 0.5819786
• Log P: 2.7357066
• Molar Refractivity: 85.7288 cm^3
• Polarizability: 32.507145 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee