tert-butyl 1,4-diazocane-1-carboxylate

• ChemBase ID: 799523
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(CCNCCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCNCC1)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-5-4-6-12-7-9-13/h12H,4-9H2,1-3H3
• InChIKey: HURXVNASIALUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,4-diazocane-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,4-diazocane-1-carboxylate
• Synonyms: tert-butyl 1,4-diazocane-1-carboxylate

Database IDs

• CAS Number: 1211597-01-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8004081
• LogD (pH = 7.4): -0.20714511
• Log P: 1.1317086
• Molar Refractivity: 59.9539 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%