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

• ChemBase ID: 808975
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1cc(ccc1)N
• Canonical SMILES: NCC(c1cccc(c1)N)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-14-7-8-21(11-14)15(10-18)12-5-4-6-13(19)9-12/h4-6,9,14-15H,7-8,10-11,18-19H2,1-3H3,(H,20,22)
• InChIKey: BGCOMNOCPUUCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886365-13-5

CALCULATED PROPERTIES

• Acid pKa: 14.902574
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5558114
• LogD (pH = 7.4): -0.6350261
• Log P: 0.9918153
• Molar Refractivity: 92.3105 cm^3
• Polarizability: 35.94661 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%