tert-butyl 1,5-diazocane-1-carboxylate

• ChemBase ID: 799524
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(CCCNCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCNCCC1)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-4-6-12-7-5-9-13/h12H,4-9H2,1-3H3
• InChIKey: ZRKUMLHCFYSTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,5-diazocane-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,5-diazocane-1-carboxylate
• Synonyms: tert-butyl 1,5-diazocane-1-carboxylate

Database IDs

• CAS Number: 223797-64-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4766896
• LogD (pH = 7.4): -1.2814852
• Log P: 0.6743057
• Molar Refractivity: 60.1747 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%