tert-butyl N-[1-(2-methoxyphenyl)cyclobutyl]carbamate

• ChemBase ID: 88554
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N(C1(c2c(cccc2)OC)CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccccc1C1(CCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO3/c1-15(2,3)20-14(18)17-16(10-7-11-16)12-8-5-6-9-13(12)19-4/h5-6,8-9H,7,10-11H2,1-4H3,(H,17,18)
• InChIKey: AFQULHWUGXLOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-methoxyphenyl)cyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-methoxyphenyl)cyclobutyl]carbamate
• Synonyms: tert-Butyl [1-(2-methoxyphenyl)cyclobut-1-yl]carbamate; 2-{1-[(tert-Butoxycarbonyl)amino]cyclobut-1-yl}anisole; 1-(2-Methoxyphenyl)cyclobutan-1-amine, N-BOC protected

Database IDs

• PubChem SID: 162104625
• PubChem CID: 53256965

CALCULATED PROPERTIES

• Acid pKa: 13.986368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2673423
• LogD (pH = 7.4): 3.267342
• Log P: 3.2673423
• Molar Refractivity: 77.5694 cm^3
• Polarizability: 30.586916 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful