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

• ChemBase ID: 800081
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: N1(C[C@H]([C@@H](C1)c1cc(ccc1)C(F)(F)F)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CN(C[C@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-12(8-21)14(10-22)11-5-4-6-13(7-11)17(18,19)20/h4-7,12,14H,8-10,21H2,1-3H3/t12-,14+/m1/s1
• InChIKey: QHSNWDMSFBLIJO-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260596-94-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26267156
• LogD (pH = 7.4): 0.5819732
• Log P: 2.7357066
• Molar Refractivity: 85.7288 cm^3
• Polarizability: 32.507137 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee