tert-butyl 3-carbamimidoylpiperidine-1-carboxylate

• ChemBase ID: 801167
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C1CCN(CC1C(=N)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=N)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-6-4-5-8(7-14)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13)
• InChIKey: VMBVTZTVUJHADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-carbamimidoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-carbamimidoylpiperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-CARBAMIMIDOYLPIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 1220039-60-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8332282
• LogD (pH = 7.4): -1.8322617
• Log P: 0.5822182
• Molar Refractivity: 72.3327 cm^3
• Polarizability: 24.048658 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%