tert-butyl N-{1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate

• ChemBase ID: 808981
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1ccc(cc1)OC
• Canonical SMILES: NCC(c1ccc(cc1)OC)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-14-9-10-21(12-14)16(11-19)13-5-7-15(23-4)8-6-13/h5-8,14,16H,9-12,19H2,1-4H3,(H,20,22)
• InChIKey: ADROAGHLHUGPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate
• Synonyms: 3-N-BOC-AMINO-1-[2-AMINO-1-(4-METHOXY-PHENYL)-ETHYL]-PYRROLIDINE

Database IDs

• CAS Number: 886365-32-8

CALCULATED PROPERTIES

• Acid pKa: 14.506025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5681028
• LogD (pH = 7.4): 0.070533715
• Log P: 1.66307
• Molar Refractivity: 94.0733 cm^3
• Polarizability: 37.323685 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%