tert-butyl N-[1-(3-methoxyphenyl)cyclopropyl]carbamate

• ChemBase ID: 88549
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N(C1(c2cc(ccc2)OC)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: COc1cccc(c1)C1(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO3/c1-14(2,3)19-13(17)16-15(8-9-15)11-6-5-7-12(10-11)18-4/h5-7,10H,8-9H2,1-4H3,(H,16,17)
• InChIKey: AEDNDADPACDDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(3-methoxyphenyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(3-methoxyphenyl)cyclopropyl]carbamate
• Synonyms: tert-Butyl [1-(3-methoxyphenyl)cycloprop-1-yl]carbamate; 3-{1-[(tert-Butoxycarbonyl)amino]cycloprop-1-yl}anisole; 1-(3-Methoxyphenyl)cyclopropan-1-amine, N-BOC protected

Database IDs

• PubChem SID: 162104642
• PubChem CID: 53256963

CALCULATED PROPERTIES

• Acid pKa: 13.960288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8227737
• LogD (pH = 7.4): 2.8227735
• Log P: 2.8227737
• Molar Refractivity: 72.9684 cm^3
• Polarizability: 28.7467 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful