tert-butyl N-(1-{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidin-3-yl)carbamate

• ChemBase ID: 808982
• Molecular Formular: C18H26F3N3O2
• Molecular Mass: 373.4131496
• Monoisotopic Mass: 373.19771175
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NCC(c1ccc(cc1)C(F)(F)F)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)23-14-8-9-24(11-14)15(10-22)12-4-6-13(7-5-12)18(19,20)21/h4-7,14-15H,8-11,22H2,1-3H3,(H,23,25)
• InChIKey: ASGBDICQONEGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidin-3-yl)carbamate
• Synonyms: 3-N-BOC-AMINO-1-[2-AMINO-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHYL]-PYRROLIDINE

Database IDs

• CAS Number: 886365-38-4

CALCULATED PROPERTIES

• Acid pKa: 13.918883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56915665
• LogD (pH = 7.4): 1.1303962
• Log P: 2.6985898
• Molar Refractivity: 93.5838 cm^3
• Polarizability: 35.854877 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%