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

• ChemBase ID: 90664
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: Clc1cc(ccc1)C1(CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CC1)c1cccc(c1)Cl)OC(C)(C)C
• InChI: InChI=1S/C14H18ClNO2/c1-13(2,3)18-12(17)16-14(7-8-14)10-5-4-6-11(15)9-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)
• InChIKey: KHPABPDTLDGOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(3-chlorophenyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(3-chlorophenyl)cyclopropyl]carbamate
• Synonyms: tert-Butyl [1-(3-chlorophenyl)cycloprop-1-yl]carbamate; 1-[(tert-Butoxycarbonyl)amino]-1-(3-chlorophenyl)cyclopropane; 1-(3-Chlorophenyl)cyclopropan-1-amine, N-BOC protected

Database IDs

• PubChem SID: 162104857
• PubChem CID: 53256944

CALCULATED PROPERTIES

• Acid pKa: 13.253723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5844896
• LogD (pH = 7.4): 3.584489
• Log P: 3.5844896
• Molar Refractivity: 71.31 cm^3
• Polarizability: 28.101181 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful