tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutyl}carbamate

• ChemBase ID: 262002
• Molecular Formular: C11H23N3O3
• Molecular Mass: 245.31862
• Monoisotopic Mass: 245.17394161
• SMILES: C(=O)(NC(/C(=N/O)/N)CC(C)C)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(NC(=O)OC(C)(C)C)CC(C)C)\N
• InChI: InChI=1S/C11H23N3O3/c1-7(2)6-8(9(12)14-16)13-10(15)17-11(3,4)5/h7-8,16H,6H2,1-5H3,(H2,12,14)(H,13,15)
• InChIKey: UCPNYPAFXVPPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutyl}carbamate
• Synonyms: tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-3-methylbutyl]carbamate

Database IDs

• MDL Number: MFCD12913049
• PubChem SID: 164317912
• PubChem CID: 45791954

CALCULATED PROPERTIES

• Acid pKa: 10.623784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4026169
• LogD (pH = 7.4): 1.4265907
• Log P: 1.4272001
• Molar Refractivity: 64.8099 cm^3
• Polarizability: 25.490307 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.196

Product Information

• Purity: 95%