tert-butyl N-{2-[4-(benzyloxy)-2-methoxyphenoxy]ethyl}carbamate

• ChemBase ID: 163470
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1ccc(cc1)COc1ccc(c(c1)OC)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: COc1cc(ccc1OCCNC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H27NO5/c1-21(2,3)27-20(23)22-12-13-25-18-11-10-17(14-19(18)24-4)26-15-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,22,23)
• InChIKey: JYSMAJTWRPWLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[4-(benzyloxy)-2-methoxyphenoxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[4-(benzyloxy)-2-methoxyphenoxy]ethyl}carbamate
• Synonyms: N-tert-Butyloxycarbonyl-2-[2-methoxy-4-(phenylmethoxy)phenoxy]ethanamine; N-tert-Butyloxycarbonyl-2-(4-benzyloxy-2-methoxyphenoxy)-ethylamine

Database IDs

• PubChem SID: 162257605
• PubChem CID: 71314445

CALCULATED PROPERTIES

• Acid pKa: 14.147879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9198186
• LogD (pH = 7.4): 3.9198186
• Log P: 3.9198186
• Molar Refractivity: 102.883 cm^3
• Polarizability: 40.425934 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid