Butanoic acid, 2-[(cyclohexylcarbonyl)amino]-3-oxo-, ethyl ester

Base Information

• Chemical Name: Butanoic acid, 2-[(cyclohexylcarbonyl)amino]-3-oxo-, ethyl ester
• CAS No.: 61151-95-9
• Molecular Formula: C13H21NO4
• Molecular Weight: 255.314
• DSSTox Substance ID: DTXSID80484066
• Mol file: 61151-95-9.mol

Synonyms:61151-95-9;Butanoic acid, 2-[(cyclohexylcarbonyl)amino]-3-oxo-, ethyl ester;SCHEMBL9097399;DTXSID80484066;YAJUYQOVOHGPHO-UHFFFAOYSA-N;Ethyl alpha-cyclohexylcarbonylaminoacetoacetate

Chemical Property of Butanoic acid, 2-[(cyclohexylcarbonyl)amino]-3-oxo-, ethyl ester

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 255.14705815
• Heavy Atom Count: 18
• Complexity: 321

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C(=O)C)NC(=O)C1CCCCC1

Technology Process of Butanoic acid, 2-[(cyclohexylcarbonyl)amino]-3-oxo-, ethyl ester

There total 4 articles about Butanoic acid, 2-[(cyclohexylcarbonyl)amino]-3-oxo-, ethyl ester 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:

ethyl 2-amino-3-oxo-butanoate (65880-43-5) + cyclohexanylcarbonyl chloride (2719-27-9) → 2-cyclohexanecarbonylamino-3-oxo-butyric acid ethyl ester (61151-95-9)

Guidance literature:

With sodium acetate; In water; at 20 ℃; for 24h;

DOI:10.1021/jm000269t

Reference yield:

ethyl 2-(hydroxyimino)-3-oxybutyrate (66508-93-8) → 2-cyclohexanecarbonylamino-3-oxo-butyric acid ethyl ester (61151-95-9)

Guidance literature:

Multi-step reaction with 2 steps

1: Zn; aq. H₂SO₄ / 0.5 h / 0 °C

2: NaOAc / H₂O / 24 h / 20 °C

With sulfuric acid; sodium acetate; zinc; In water;

DOI:10.1021/jm000269t

Reference yield:

ethyl 2-amino-3-oxobutanoate hydrochloride (20207-16-3) + cyclohexanylcarbonyl chloride (2719-27-9) → 2-cyclohexanecarbonylamino-3-oxo-butyric acid ethyl ester (61151-95-9)

Guidance literature:

With triethylamine; In chloroform;

DOI:10.1248/cpb.34.2840

upstream raw materials:

cyclohexanylcarbonyl chloride

ethyl 2-hydroxyimino-3-oxobutanoate

ethyl 2-amino-3-oxobutanoate hydrochloride

ethyl 2-amino-3-oxo-butanoate

Downstream raw materials:

2-cyclohexyl-5-methyl-oxazole-4-carboxylic acid ethylamide

2-cyclohexyl-5-methyl-oxazole-4-carboxylic acid amide

cyclohexanecarboxylic acid (4-hydroxy-2,6-dimethyl-pyrimidin-5-yl)-amide

2-cyclohexyl-5-methyl-oxazole-4-carboxylic acid ethyl ester