tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate

• ChemBase ID: 270127
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(N1CC(C/C(=N/O)/N)CCC1)OC(C)(C)C
• Canonical SMILES: O/N=C(/CC1CCCN(C1)C(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-5-9(8-15)7-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
• InChIKey: JCKXVRWKUAWHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD17167214
• PubChem SID: 164326037
• PubChem CID: 50986437

CALCULATED PROPERTIES

• Acid pKa: 11.487438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17452587
• LogD (pH = 7.4): 0.67710596
• Log P: 0.6896843
• Molar Refractivity: 68.3345 cm^3
• Polarizability: 26.606464 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%