tert-butyl N-{2-[(1Z)-1-(hydroxyimino)-3-methylbutyl]phenyl}carbamate

• ChemBase ID: 163221
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1ccc(c(c1)/C(=N\O)/CC(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O/N=C(\c1ccccc1NC(=O)OC(C)(C)C)/CC(C)C
• InChI: InChI=1S/C16H24N2O3/c1-11(2)10-14(18-20)12-8-6-7-9-13(12)17-15(19)21-16(3,4)5/h6-9,11,20H,10H2,1-5H3,(H,17,19)/b18-14-
• InChIKey: AKZYIZTWBFHYFZ-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(1Z)-1-(hydroxyimino)-3-methylbutyl]phenyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(1Z)-1-(hydroxyimino)-3-methylbutyl]phenyl}carbamate
• Synonyms: N-tert-Butoxycarbonyl 2-[(3-Methyl-1-oxo)butyl]aniline Oxime

Database IDs

• PubChem SID: 162257356
• PubChem CID: 71314350

CALCULATED PROPERTIES

• Acid pKa: 7.995029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8817742
• LogD (pH = 7.4): 3.7855918
• Log P: 3.883458
• Molar Refractivity: 84.3512 cm^3
• Polarizability: 32.03764 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true