4-tert-butyl 1-ethyl 5-oxoazepane-1,4-dicarboxylate

• ChemBase ID: 796064
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: N1(CCC(C(=O)CC1)C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(=O)C(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-5-19-13(18)15-8-6-10(11(16)7-9-15)12(17)20-14(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: KEOGBUCACGSOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 1-ethyl 5-oxoazepane-1,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 1-ethyl 5-oxoazepane-1,4-dicarboxylate
• Synonyms: 1H-Azepine-1,4-dicarboxylic acid, hexahydro-5-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester

Database IDs

• CAS Number: 141642-82-2

CALCULATED PROPERTIES

• Acid pKa: 10.294057
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5993131
• LogD (pH = 7.4): 1.5987736
• 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: 98%