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

• ChemBase ID: 263022
• Molecular Formular: C8H17N3O3
• Molecular Mass: 203.23888
• Monoisotopic Mass: 203.12699142
• SMILES: C(=O)(NC(/C(=N/O)/N)C)OC(C)(C)C
• Canonical SMILES: CC(/C(=N/O)/N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H17N3O3/c1-5(6(9)11-13)10-7(12)14-8(2,3)4/h5,13H,1-4H3,(H2,9,11)(H,10,12)
• InChIKey: BHLMHYISJUOEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16665256
• PubChem SID: 164318932
• PubChem CID: 61324783

CALCULATED PROPERTIES

• Acid pKa: 10.545044
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14408025
• LogD (pH = 7.4): 0.17235853
• Log P: 0.1730899
• Molar Refractivity: 51.1363 cm^3
• Polarizability: 20.00669 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%