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

• ChemBase ID: 67813
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: N1(CCC(C(=O)CC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CCN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: FGOJCPKOOGIRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
• Synonyms: Ethyl 1-Boc-5-oxoazepane-4-carboxylate; 1-tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate

Database IDs

• CAS Number: 141642-82-2
• MDL Number: MFCD03788451
• PubChem SID: 162033548
• PubChem CID: 4436570

CALCULATED PROPERTIES

• Acid pKa: 10.841432
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.599318
• LogD (pH = 7.4): 1.599165
• 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

Physical Property

• Hydrophobicity(logP): 1.947

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%