tert-butyl 3-(carbamimidoylmethyl)piperidine-1-carboxylate

• ChemBase ID: 801651
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: C1CCN(CC1CC(=N)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=N)CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-6-4-5-9(8-15)7-10(13)14/h9H,4-8H2,1-3H3,(H3,13,14)
• InChIKey: MAYMAMPGPJHZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(carbamimidoylmethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(carbamimidoylmethyl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(2-AMINO-2-IMINOETHYL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7225869
• LogD (pH = 7.4): -1.7221271
• Log P: 0.692866
• Molar Refractivity: 76.9848 cm^3
• Polarizability: 25.883608 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%