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

• ChemBase ID: 808971
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1cc(ccc1)Oc1ccccc1
• Canonical SMILES: NCC(c1cccc(c1)Oc1ccccc1)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)25-18-12-13-26(16-18)21(15-24)17-8-7-11-20(14-17)28-19-9-5-4-6-10-19/h4-11,14,18,21H,12-13,15-16,24H2,1-3H3,(H,25,27)
• InChIKey: NSQRQRJDMLTDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886365-03-3

CALCULATED PROPERTIES

• Acid pKa: 14.345884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15909722
• LogD (pH = 7.4): 1.7832127
• Log P: 3.3210285
• Molar Refractivity: 113.8509 cm^3
• Polarizability: 45.137653 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%