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

• ChemBase ID: 808980
• Molecular Formular: C17H26FN3O2
• Molecular Mass: 323.4056432
• Monoisotopic Mass: 323.20090531
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccc(cc1)F
• Canonical SMILES: NCC(c1ccc(cc1)F)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26FN3O2/c1-17(2,3)23-16(22)20-14-8-9-21(11-14)15(10-19)12-4-6-13(18)7-5-12/h4-7,14-15H,8-11,19H2,1-3H3,(H,20,22)
• InChIKey: BYXVVXTXINETJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886365-26-0

CALCULATED PROPERTIES

• Acid pKa: 14.058296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1148746
• LogD (pH = 7.4): 0.40378588
• Log P: 1.9634433
• Molar Refractivity: 87.8265 cm^3
• Polarizability: 34.470787 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%