tert-butyl 4-{2-[(Z)-N'-hydroxycarbamimidoyl]ethyl}piperazine-1-carboxylate

• ChemBase ID: 117453
• Molecular Formular: C12H24N4O3
• Molecular Mass: 272.34396
• Monoisotopic Mass: 272.18484065
• SMILES: C(=O)(N1CCN(CC/C(=N/O)/N)CC1)OC(C)(C)C
• Canonical SMILES: O/N=C(/CCN1CCN(CC1)C(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C12H24N4O3/c1-12(2,3)19-11(17)16-8-6-15(7-9-16)5-4-10(13)14-18/h18H,4-9H2,1-3H3,(H2,13,14)
• InChIKey: JQMZUFQOZLYNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{2-[(Z)-N'-hydroxycarbamimidoyl]ethyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{2-[(Z)-N'-hydroxycarbamimidoyl]ethyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[(3Z)-3-amino-3-(hydroxyimino)propyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD10688292
• PubChem SID: 162102314
• PubChem CID: 44116818

CALCULATED PROPERTIES

• Acid pKa: 11.5255995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1298351
• LogD (pH = 7.4): -0.30632943
• Log P: -0.08786595
• Molar Refractivity: 72.2886 cm^3
• Polarizability: 28.135952 Å^3
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.236

Product Information

• Purity: 95+%