4-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)-3-methoxyphenyl acetate

• ChemBase ID: 163471
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: CC(=O)Oc1ccc(c(c1)OC)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: COc1cc(ccc1OCCNC(=O)OC(C)(C)C)OC(=O)C
• InChI: InChI=1S/C16H23NO6/c1-11(18)22-12-6-7-13(14(10-12)20-5)21-9-8-17-15(19)23-16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,19)
• InChIKey: WHPXMAKLWIUYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)-3-methoxyphenyl acetate
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]ethoxy}-3-methoxyphenyl acetate
• Synonyms: N-tert-Butyloxycarbonyl-2-[2-methoxy-4-(acetyloxy-phenoxy]ethanamine; N-tert-Butyloxycarbonyl-2-(4-acetyloxy-2-methoxyphenoxy)-ethylamine

Database IDs

• PubChem SID: 162257606
• PubChem CID: 71314446

CALCULATED PROPERTIES

• Acid pKa: 13.928502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9602778
• LogD (pH = 7.4): 1.9602777
• Log P: 1.9602778
• Molar Refractivity: 82.9396 cm^3
• Polarizability: 32.811234 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid