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

• ChemBase ID: 263025
• Molecular Formular: C9H19N3O3
• Molecular Mass: 217.26546
• Monoisotopic Mass: 217.14264148
• SMILES: C(=O)(NC(/C(=N\O)/N)(C)C)OC(C)(C)C
• Canonical SMILES: O/N=C(\C(NC(=O)OC(C)(C)C)(C)C)/N
• InChI: InChI=1S/C9H19N3O3/c1-8(2,3)15-7(13)11-9(4,5)6(10)12-14/h14H,1-5H3,(H2,10,12)(H,11,13)
• InChIKey: YGXCDLSDDROMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16665259
• PubChem SID: 164318935
• PubChem CID: 56828012

CALCULATED PROPERTIES

• Acid pKa: 10.411234
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5764758
• LogD (pH = 7.4): 0.60499
• Log P: 0.6058558
• Molar Refractivity: 55.8496 cm^3
• Polarizability: 21.831963 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%