tert-butyl N-{2-[(E)-N'-hydroxycarbamimidoyl]ethyl}carbamate

• ChemBase ID: 263059
• Molecular Formular: C8H17N3O3
• Molecular Mass: 203.23888
• Monoisotopic Mass: 203.12699142
• SMILES: C(=O)(OC(C)(C)C)NCC/C(=N\O)/N
• Canonical SMILES: O/N=C(\CCNC(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C8H17N3O3/c1-8(2,3)14-7(12)10-5-4-6(9)11-13/h13H,4-5H2,1-3H3,(H2,9,11)(H,10,12)
• InChIKey: UTRZCIJAPSBNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(E)-N'-hydroxycarbamimidoyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(E)-N'-hydroxycarbamimidoyl]ethyl}carbamate
• Synonyms: tert-butyl N-[2-(N'-hydroxycarbamimidoyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD16665268
• PubChem SID: 164318969
• PubChem CID: 54592521

CALCULATED PROPERTIES

• Acid pKa: 11.714243
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.53353816
• LogD (pH = 7.4): -0.16621031
• Log P: -0.15866159
• Molar Refractivity: 51.3418 cm^3
• Polarizability: 20.00669 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%