tert-butyl N-(3-methoxyphenyl)carbamate

• ChemBase ID: 797162
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)13-9-6-5-7-10(8-9)15-4/h5-8H,1-4H3,(H,13,14)
• InChIKey: CAJCPYDCXVZYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-methoxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-methoxyphenyl)carbamate
• Synonyms: tert-Butyl (3-Methoxyphenyl)carbaMate

Database IDs

• CAS Number: 60144-52-7

CALCULATED PROPERTIES

• Acid pKa: 12.842013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7265358
• LogD (pH = 7.4): 2.7265341
• Log P: 2.7265358
• Molar Refractivity: 62.8134 cm^3
• Polarizability: 23.945219 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%