tert-butyl 2-carbamimidoylpiperidine-1-carboxylate

• ChemBase ID: 270857
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C(=O)(N1C(C(=N)N)CCCC1)OC(C)(C)C
• Canonical SMILES: NC(=N)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-7-5-4-6-8(14)9(12)13/h8H,4-7H2,1-3H3,(H3,12,13)
• InChIKey: PKSOIBWMODHYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-carbamimidoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-carbamimidoylpiperidine-1-carboxylate
• Synonyms: tert-butyl 2-carbamimidoylpiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD17977011
• PubChem SID: 164326767
• PubChem CID: 50986444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5216577
• LogD (pH = 7.4): -1.4991107
• Log P: 0.8935059
• Molar Refractivity: 72.0767 cm^3
• Polarizability: 24.048658 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%