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

• ChemBase ID: 808969
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1c(cccc1)OC
• Canonical SMILES: NCC(c1ccccc1OC)N1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-13-9-10-21(12-13)15(11-19)14-7-5-6-8-16(14)23-4/h5-8,13,15H,9-12,19H2,1-4H3,(H,20,22)
• InChIKey: FLWOQQLEUGTSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886364-99-4

CALCULATED PROPERTIES

• Acid pKa: 14.652505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4668915
• LogD (pH = 7.4): 0.16850281
• Log P: 1.66307
• Molar Refractivity: 94.0733 cm^3
• Polarizability: 37.32395 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%