1-tert-butyl 3-ethyl 4-oxoazocane-1,3-dicarboxylate

• ChemBase ID: 799793
• Molecular Formular: C15H25NO5
• Molecular Mass: 299.3627
• Monoisotopic Mass: 299.17327291
• SMILES: N1(CC(C(=O)CCCC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CN(CCCCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25NO5/c1-5-20-13(18)11-10-16(9-7-6-8-12(11)17)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3
• InChIKey: CBURGOCSYYCVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl 4-oxoazocane-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl 4-oxoazocane-1,3-dicarboxylate
• Synonyms: 1-tert-butyl 3-ethyl 4-oxoazocane-1,3-dicarboxylate

CALCULATED PROPERTIES

• Acid pKa: 10.256789
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0438812
• LogD (pH = 7.4): 2.0432935
• Log P: 2.0438886
• Molar Refractivity: 77.3293 cm^3
• Polarizability: 30.437336 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%