tert-butyl N-[1-(2-amino-1-phenylethyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 808983
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccccc1
• Canonical SMILES: NCC(c1ccccc1)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)19-14-9-10-20(12-14)15(11-18)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3,(H,19,21)
• InChIKey: HFBDLIGBWDZLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-amino-1-phenylethyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-amino-1-phenylethyl)pyrrolidin-3-yl]carbamate
• Synonyms: 3-N-BOC-AMINO-1-(2-AMINO-1-PHENYLETHYL)-PYRROLIDINE

Database IDs

• CAS Number: 886365-41-9

CALCULATED PROPERTIES

• Acid pKa: 14.876254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.667801
• LogD (pH = 7.4): 0.21240205
• Log P: 1.8207413
• Molar Refractivity: 87.6101 cm^3
• Polarizability: 34.80787 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%