tert-butyl N-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)phenoxy]ethyl}carbamate

• ChemBase ID: 161151
• Molecular Formular: C20H32N2O6
• Molecular Mass: 396.47788
• Monoisotopic Mass: 396.22603675
• SMILES: c1ccc(c(c1)OCCNC(=O)OC(C)(C)C)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCOc1ccccc1OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H32N2O6/c1-19(2,3)27-17(23)21-11-13-25-15-9-7-8-10-16(15)26-14-12-22-18(24)28-20(4,5)6/h7-10H,11-14H2,1-6H3,(H,21,23)(H,22,24)
• InChIKey: SMVPICJZLFTCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)phenoxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-[2-(2-{2-[(tert-butoxycarbonyl)amino]ethoxy}phenoxy)ethyl]carbamate
• Synonyms: Catechol Bis(2-N-tert-butyl-carbonyloxy Ethyl Ether); Bis(O-(N-benzyl-N-(1,1-dimethylethoxy)carbonyl-ethylamine)) Catechol

Database IDs

• PubChem SID: 162255286
• PubChem CID: 71313638

CALCULATED PROPERTIES

• Acid pKa: 14.124382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0481305
• LogD (pH = 7.4): 3.0481303
• Log P: 3.0481305
• Molar Refractivity: 104.63 cm^3
• Polarizability: 41.314445 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B124680

Used in the preparation of Carvedilol (C184625) impurity.