tert-butyl N-[2-(3-methoxyphenyl)propan-2-yl]carbamate

• ChemBase ID: 90683
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: O(c1cc(ccc1)C(C)(NC(=O)OC(C)(C)C)C)C
• Canonical SMILES: COc1cccc(c1)C(NC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C15H23NO3/c1-14(2,3)19-13(17)16-15(4,5)11-8-7-9-12(10-11)18-6/h7-10H,1-6H3,(H,16,17)
• InChIKey: HTMGAQUGTHEEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-methoxyphenyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-methoxyphenyl)propan-2-yl]carbamate
• Synonyms: tert-Butyl [2-(3-methoxyphenyl)prop-2-yl]carbamate; 3-{2-[(tert-Butoxycarbonyl)amino]prop-2-yl}anisole; alpha,alpha-Dimethyl-3-methoxybenzylamine, N-BOC protected

Database IDs

• PubChem SID: 162104794
• PubChem CID: 53256958

CALCULATED PROPERTIES

• Acid pKa: 14.179445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.130592
• LogD (pH = 7.4): 3.130592
• Log P: 3.130592
• Molar Refractivity: 74.9246 cm^3
• Polarizability: 29.473013 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful