tert-butyl N-{1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl}carbamate

• ChemBase ID: 263027
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(NC1(/C(=N\O)/N)CCCCC1)OC(C)(C)C
• Canonical SMILES: O/N=C(\C1(CCCCC1)NC(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C12H23N3O3/c1-11(2,3)18-10(16)14-12(9(13)15-17)7-5-4-6-8-12/h17H,4-8H2,1-3H3,(H2,13,15)(H,14,16)
• InChIKey: LZIJNUIXXMZBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl}carbamate
• Synonyms: tert-butyl N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]carbamate

Database IDs

• MDL Number: MFCD17022515
• PubChem SID: 164318937
• PubChem CID: 56828013

CALCULATED PROPERTIES

• Acid pKa: 10.314299
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6100748
• LogD (pH = 7.4): 1.6308777
• Log P: 1.6317433
• Molar Refractivity: 67.6964 cm^3
• Polarizability: 26.606464 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%