Ethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

Base Information

• Chemical Name: Ethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
• CAS No.: 134575-06-7
• Molecular Formula: C15H19NO2
• Molecular Weight: 273.288
• Hs Code.: 2925190090
• DSSTox Substance ID: DTXSID10577253
• Mol file: 134575-06-7.mol

Synonyms:146726-13-8;ETHYL 3-BENZYL-2,4-DIOXO-3-AZABICYCLO[3.1.0]HEXANE-6-CARBOXYLATE;134575-06-7;ETHYL 3-BENZYL-2,4-DIOXO-3-AZA-BICYCLO[3.1.0]HEXANE-6-CARBOXYLATE;ethyl trans-3-benzyl-2,4-dioxo-3-aza-bicyclo[3.1.0]hexane-6-carboxylate;Ethyl3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate;MFCD16140349;SCHEMBL1010004;SCHEMBL10067426;DTXSID10577253;(1R,5S,6r)-ethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate;SFFQYGDIFWFUAF-UHFFFAOYSA-N;MFCD09475767;AKOS022186260;PB12640;3-Azabicyclo[3.1.0]hexane-6-carboxylic acid, 2,4-dioxo-3-(phenylmethyl)-, ethyl ester;SY097272;CS-0137407;A806801;A884488;J-500373;ethyl 3-benzyl-2,4-dioxo-3-aza bicyclo[3.1.0]hexane-6-carboxylate;2,4-dioxo-3-(phenylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid ethyl ester;Ethyl (1R,5S,6r)-rel-3-Benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2,4-bis(oxidanylidene)-3-(phenylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

Chemical Property of Ethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

Chemical Property:

• Vapor Pressure: 6.59E-09mmHg at 25°C
• Melting Point: 99～100℃
• Boiling Point: 467.3°C at 760 mmHg
• PKA: -2.40±0.40(Predicted)
• Flash Point: 236.4°C
• PSA: 63.68000
• Density: 1.339g/cm³
• LogP: 0.91860
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 273.10010796
• Heavy Atom Count: 20
• Complexity: 419

Purity/Quality:

97% ^*data from raw suppliers

ethyltrans-3-benzyl-2,4-dioxo-3-aza-bicyclo[3.1.0]hexane-6-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1C2C1C(=O)N(C2=O)CC3=CC=CC=C3

Technology Process of Ethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

There total 12 articles about Ethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate 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: 84.0%

ethyl (dimethylsulfuranylidene)acetate (7380-81-6) + 1-benzyl-1H-pyrrole-2,5-dione (1631-26-1) → ethyl (1α,5α,6α)-3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylate (134575-06-7,846024-42-8)

Guidance literature:

ethyl (dimethylsulfuranylidene)acetate; 1-benzyl-1H-pyrrole-2,5-dione; In benzene; for 1.5h; Heating;

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In xylene; for 20h; Heating;

Reference yield: 72.0%

3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid ethyl ester (846024-42-8) → ethyl (1α,5α,6α)-3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylate (134575-06-7,846024-42-8)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In para-xylene; toluene; at 142 ℃; for 16h; Solvent; Inert atmosphere; Large scale;

DOI:10.1021/op500263m

Reference yield: 36.0%

diazoacetic acid ethyl ester (623-73-4) + 1-benzyl-1H-pyrrole-2,5-dione (1631-26-1) → ethyl (1α,5α,6α)-3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylate (134575-06-7,846024-42-8)

Guidance literature:

diazoacetic acid ethyl ester; 1-benzyl-1H-pyrrole-2,5-dione; In diethyl ether; at 20 ℃;

at 200 - 230 ℃; neat (no solvent);

DOI:10.1016/j.bmcl.2008.09.026

upstream raw materials:

diazoacetic acid ethyl ester

1-benzyl-1H-pyrrole-2,5-dione

ethyl (dimethylsulfuranylidene)acetate

(1R,5S,6s)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid

Downstream raw materials:

tert-butyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylcarbamate

(1α,5α,6α)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane

[1α,5α,6α]-3-Benzyl-3-azabicyclo[3.1.0]hexane-6-carboxaldehyde

[1α,5α,6α]-6-Aminomethyl-3-benzyl-3-azabicyclo[3.1.0]hexane

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