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

Base Information

• Chemical Name: 1-Tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
• CAS No.: 141642-82-2
• Molecular Formula: C14H23NO5
• Molecular Weight: 285.34
• Hs Code.: 2933990090
• European Community (EC) Number: 829-191-6
• DSSTox Substance ID: DTXSID80403277
• Nikkaji Number: J3.406.440G
• Mol file: 141642-82-2.mol

Synonyms:141642-82-2;1-tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate;Ethyl 1-Boc-5-oxoazepane-4-carboxylate;Ethyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylate;TERT-BUTYL 4-(ETHOXYCARBONYL)-5-OXOAZEPANE-1-CARBOXYLATE;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;MFCD03788451;1-(tert-butyl) 4-ethyl 5-oxoazepane-1,4-dicarboxylate;1-methyl ester;SCHEMBL183757;Ethyl 1-Boc-5-oxohexahydro-1H-azepine-4-carboxylate;DTXSID80403277;FGOJCPKOOGIRPA-UHFFFAOYSA-N;AMY14176;BCP06616;1-Boc-5-ethoxycarbonylazepam-4-one;5-Oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester;AKOS015836969;AB16019;AT32222;CS-W001876;Ethyl 1- Boc-5-oxoazepane-4-carboxylate;SY017923;BB 0261667;FT-0601891;EN300-69041;J-520528;Ethyl 1-Boc-5-oxo-hexanydro-1H-azepine-4-carboxylate;N-t-butoxycarbonyl-5-ethoxycarbonyl-4-perhydroazepinone;Hexahydro-5-oxo-1H-Azepine-1,4-dicarboxylic acid 4-tert-butyl;4-Ethyl 1-(2-methyl-2-propanyl) 5-oxo-1,4-azepanedicarboxylate;1-(1,1-dimethylethyl) 4-ethyl 5-oxohexahydro-1H-azepine-1,4-dicarboxylate;5-ETHOXYCARBONYL-4-OXOAZEPAN-1-CARBOXYLIC ACID TERT-BUTYL ESTER;5-Oxohexahydro-1H-azepine-1,4-dicarboxylic acid 1-tert-butyl 4-ethyl ester;1H-Azepine-1,4-dicarboxylic acid, hexahydro-5-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester;racemic 5-oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester

Chemical Property of 1-Tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate

Chemical Property:

• Vapor Pressure: 5.33E-06mmHg at 25°C
• Refractive Index: 1.479
• Boiling Point: 380.8 °C at 760 mmHg
• PKA: 11.41±0.20(Predicted)
• Flash Point: 184.1 °C
• PSA: 72.91000
• Density: 1.127g/cm³
• LogP: 1.70360
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 285.15762283
• Heavy Atom Count: 20
• Complexity: 386

Purity/Quality:

97% ^*data from raw suppliers

Ethyl1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1CCN(CCC1=O)C(=O)OC(C)(C)C
• Uses: Ethyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylate was used in the study of synthesis and study of selective 5-HT2C receptor agonist and its activity, and structure-activity relationship of pyrimido[4,5-d]azepines.

Technology Process of 1-Tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate

There total 6 articles about 1-Tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

diazoacetic acid ethyl ester (623-73-4) + N-tert-butyloxycarbonylpiperidin-4-one (79099-07-3) → 5-oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester (141642-82-2)

Guidance literature:

N-tert-butyloxycarbonylpiperidin-4-one; With boron trifluoride diethyl etherate; In diethyl ether; at -30 - -25 ℃; for 0.333333h;

diazoacetic acid ethyl ester; In diethyl ether; at -30 - 20 ℃;

Reference yield: 85.0%

diazoacetic acid ethyl ester (623-73-4) + tert-butyl 4-oxoazepane-1-carboxylate (188975-88-4) → 5-oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester (141642-82-2)

Guidance literature:

With boron trifluoride diethyl etherate; In diethyl ether; at -5 - 0 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.bmcl.2020.127669

Reference yield:

diazo-acetic acid ethyl ester + N-tert-butyloxycarbonylpiperidin-4-one (79099-07-3) → 5-oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester (141642-82-2)

Guidance literature:

With boron trifluoride diethyl etherate; In diethyl ether; at -45 - 20 ℃; for 2h; Inert atmosphere;

upstream raw materials:

diazoacetic acid ethyl ester

N-tert-butyloxycarbonylpiperidin-4-one

di-tert-butyl dicarbonate

4-piperidone hydrochloride

Downstream raw materials:

azepan-4-one hydrochloride

3-oxo-2-phenyl-2,3,4,5,7,8-hexahydro-1H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester

tert-butyl 3-oxo-2,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6(1H)-carboxylate

1-(tert-butyl) 4-ethyl 5-hydroxyazepane-1,4-dicarboxylate