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

• ChemBase ID: 808970
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1c(cccc1)N
• Canonical SMILES: NCC(c1ccccc1N)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-12-8-9-21(11-12)15(10-18)13-6-4-5-7-14(13)19/h4-7,12,15H,8-11,18-19H2,1-3H3,(H,20,22)
• InChIKey: RPSOEEVYCCKIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886365-01-1

CALCULATED PROPERTIES

• Acid pKa: 14.904893
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4010365
• LogD (pH = 7.4): -0.6194825
• Log P: 0.9918153
• Molar Refractivity: 92.3105 cm^3
• Polarizability: 35.946884 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%