tert-butyl N-{cyclopropyl[(Z)-N'-hydroxycarbamimidoyl]methyl}carbamate

• ChemBase ID: 263024
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: C(=O)(NC(/C(=N/O)/N)C1CC1)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(C1CC1)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C10H19N3O3/c1-10(2,3)16-9(14)12-7(6-4-5-6)8(11)13-15/h6-7,15H,4-5H2,1-3H3,(H2,11,13)(H,12,14)
• InChIKey: MIQKGBPSRXWZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838644
• PubChem SID: 164318934
• PubChem CID: 54592518

CALCULATED PROPERTIES

• Acid pKa: 10.410354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.57548755
• LogD (pH = 7.4): 0.59611565
• Log P: 0.5968592
• Molar Refractivity: 58.3297 cm^3
• Polarizability: 22.948244 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%