tert-butyl N-[4-(benzyloxy)-2-methylphenyl]carbamate

• ChemBase ID: 804985
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)OCc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C)OCc1ccccc1
• InChI: InChI=1S/C19H23NO3/c1-14-12-16(22-13-15-8-6-5-7-9-15)10-11-17(14)20-18(21)23-19(2,3)4/h5-12H,13H2,1-4H3,(H,20,21)
• InChIKey: NCECABHTVDTPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(benzyloxy)-2-methylphenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(benzyloxy)-2-methylphenyl]carbamate
• Synonyms: TERT-BUTYL 4-(BENZYLOXY)-2-METHYLPHENYLCARBAMATE

Database IDs

• CAS Number: 1196153-12-4

CALCULATED PROPERTIES

• Acid pKa: 13.3546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9644303
• LogD (pH = 7.4): 4.96443
• Log P: 4.9644303
• Molar Refractivity: 92.4672 cm^3
• Polarizability: 35.294785 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%