tert-butyl N-[2-(N'-hydroxycarbamimidoyl)-2-methylethyl]-N-methylcarbamate

• ChemBase ID: 273571
• Molecular Formular: C10H21N3O3
• Molecular Mass: 231.29204
• Monoisotopic Mass: 231.15829155
• SMILES: C(=O)(N(CC(/C(=N/O)/N)C)C)OC(C)(C)C
• Canonical SMILES: CC(/C(=N/O)/N)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H21N3O3/c1-7(8(11)12-15)6-13(5)9(14)16-10(2,3)4/h7,15H,6H2,1-5H3,(H2,11,12)
• InChIKey: IQFCEJTWEISRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(N'-hydroxycarbamimidoyl)-2-methylethyl]-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-[2-(N'-hydroxycarbamimidoyl)-2-methylethyl]-N-methylcarbamate
• Synonyms: tert-butyl N-[2-(N'-hydroxycarbamimidoyl)-2-methylethyl]-N-methylcarbamate

Database IDs

• MDL Number: MFCD16833008
• PubChem SID: 164329481
• PubChem CID: 54592877

CALCULATED PROPERTIES

• Acid pKa: 11.615834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2393137
• LogD (pH = 7.4): 0.6006133
• Log P: 0.60800076
• Molar Refractivity: 60.813 cm^3
• Polarizability: 23.66 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%