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

• ChemBase ID: 799791
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: N1(CC(C(=O)CCC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CN(CCCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-5-19-12(17)10-9-15(8-6-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: JHXZHJRQFDJAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98977-37-8

CALCULATED PROPERTIES

• Acid pKa: 10.397125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5993146
• LogD (pH = 7.4): 1.598889
• Log P: 1.59932
• Molar Refractivity: 72.7283 cm^3
• Polarizability: 28.608917 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%