tert-butyl N-[5-(cyclohex-1-en-1-yl)-2-nitrophenyl]carbamate

• ChemBase ID: 90720
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N(c1cc(ccc1[N+](=O)[O-])C1=CCCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1[N+](=O)[O-])C1=CCCCC1
• InChI: InChI=1S/C17H22N2O4/c1-17(2,3)23-16(20)18-14-11-13(9-10-15(14)19(21)22)12-7-5-4-6-8-12/h7,9-11H,4-6,8H2,1-3H3,(H,18,20)
• InChIKey: FBPFMIPOQMRZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(cyclohex-1-en-1-yl)-2-nitrophenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(cyclohex-1-en-1-yl)-2-nitrophenyl]carbamate
• Synonyms: tert-Butyl[(5-cyclohex-1-en-1-yl)-2-nitrophenyl]carbamate; 2-[(tert-Butoxycarbonyl)amino]-4-(cyclohex-1-en-1-yl)nitrobenzene; 5-(Cyclohex-1-en-1-yl)-2-nitroaniline, N-BOC protected

Database IDs

• PubChem SID: 162104845
• PubChem CID: 71300079

CALCULATED PROPERTIES

• Acid pKa: 11.743643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.672334
• LogD (pH = 7.4): 4.6723156
• Log P: 4.672334
• Molar Refractivity: 90.7165 cm^3
• Polarizability: 33.44998 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant