tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-2-methylpropyl}carbamate

• ChemBase ID: 263023
• Molecular Formular: C10H21N3O3
• Molecular Mass: 231.29204
• Monoisotopic Mass: 231.15829155
• SMILES: C(=O)(NC(/C(=N/O)/N)C(C)C)OC(C)(C)C
• Canonical SMILES: CC(C(/C(=N/O)/N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H21N3O3/c1-6(2)7(8(11)13-15)12-9(14)16-10(3,4)5/h6-7,15H,1-5H3,(H2,11,13)(H,12,14)
• InChIKey: FOCOPBKUZMDGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-2-methylpropyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-2-methylpropyl}carbamate
• Synonyms: tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-2-methylpropyl]carbamate

Database IDs

• MDL Number: MFCD18917233
• PubChem SID: 164318933
• PubChem CID: 54592517

CALCULATED PROPERTIES

• Acid pKa: 10.541572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.038642
• LogD (pH = 7.4): 1.059955
• Log P: 1.0605851
• Molar Refractivity: 60.1319 cm^3
• Polarizability: 23.66 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%