tert-butyl N-{1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate

• ChemBase ID: 808967
• Molecular Formular: C19H31N3O4
• Molecular Mass: 365.46714
• Monoisotopic Mass: 365.23145649
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC(c1cc(OC)ccc1OC)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H31N3O4/c1-19(2,3)26-18(23)21-13-8-9-22(12-13)16(11-20)15-10-14(24-4)6-7-17(15)25-5/h6-7,10,13,16H,8-9,11-12,20H2,1-5H3,(H,21,23)
• InChIKey: OQIIVSXXNYALGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate
• Synonyms: 3-N-BOC-AMINO-1-[2-AMINO-1-(2,5-DIMETHOXY-PHENYL)-ETHYL]-PYRROLIDINE

Database IDs

• CAS Number: 886364-61-0

CALCULATED PROPERTIES

• Acid pKa: 14.464094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4867991
• LogD (pH = 7.4): 0.046315253
• Log P: 1.5053988
• Molar Refractivity: 100.5365 cm^3
• Polarizability: 39.84711 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%