trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylic acid

Base Information

• Chemical Name: trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylic acid
• CAS No.: 342578-12-5
• Molecular Formula: C11H21NO4S
• Molecular Weight: 263.358
• Hs Code.: 2935009090
• DSSTox Substance ID: DTXSID40474286
• Nikkaji Number: J2.749.562A
• Mol file: 342578-12-5.mol

Synonyms:342578-12-5;trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylic acid;(1R,4R)-4-(1,1-DIMETHYLETHYLSULFONAMIDO)-CYCLOHEXANECARBOXYLIC ACID;4-(tert-butylsulfonylamino)cyclohexane-1-carboxylic Acid;YGQHGJMTFCIGEP-UHFFFAOYSA-N;(1r,4r)-4-(1,1-dimethylethylsulfonamido)cyclohexanecarboxylicacid;SCHEMBL90846;SCHEMBL594952;SCHEMBL2884413;SCHEMBL10133978;SCHEMBL12955762;DTXSID40474286;YGQHGJMTFCIGEP-DTORHVGOSA-N;YGQHGJMTFCIGEP-KYZUINATSA-N;trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylicacid;AKOS013000005;AKOS016004965;A6028;FT-0682351;4-tert-butylsulfonylaminocyclohexanecarboxylic acid;cis-4-tert-butylsulfonylaminocyclohexanecarboxylic acid;cis-4-tert-butylsulfonylaminocyclohexane-carboxylic acid;4-(2-Methyl-propane-2-sulfonylamino)-cyclohexanecarboxylic acid;4-[(2-Methylpropane-2-sulfonyl)amino]cyclohexane-1-carboxylic acid;trans-4-(2-methylpropane-2-sulfonylamino)cyclohexane Carboxylic Acid

Chemical Property of trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylic acid

Chemical Property:

• Boiling Point: 418.9±55.0 °C(Predicted)
• PKA: 4?+-.0.10(Predicted)
• PSA: 91.85000
• Density: 1.22±0.1 g/cm3(Predicted)
• LogP: 2.81940
• Solubility.: DCM, Methanol
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 263.11912932
• Heavy Atom Count: 17
• Complexity: 369

Purity/Quality:

98%min ^*data from raw suppliers

trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)S(=O)(=O)NC1CCC(CC1)C(=O)O
• Uses: trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylic Acid is an intermediate in the synthesis of Velneprit (V115000), which is an optimized synthetic neuropeptide Y (NPY) Y5 receptor antagonist used in the oral treatment of obesity.

Technology Process of trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylic acid

There total 7 articles about trans-4-(1,1-Dimethylethylsulfonamido)cyclohexanecarboxylic acid 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:

4-tert-butylsulfinamidocyclohexanecarboxylic acid → C11H21NO4S (342578-12-5)

Guidance literature:

C₁₁H₂₁NO₃S; With dihydrogen peroxide; sodium tungstate; In water; at 32 - 52 ℃; for 2.51667 - 2.98333h;

With sulfuric acid; In water; at 2 - 45 ℃; for 0.5 - 2h; pH=3; Product distribution / selectivity;

Reference yield:

C12H23NO4S → C11H21NO4S (342578-12-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium methylate / toluene; methanol / Inert atmosphere

2: water / Inert atmosphere

With water; sodium methylate; In methanol; toluene;

DOI:10.1021/acs.oprd.5b00023

Reference yield:

cis-4-amino-cyclohexanecarboxylic acid,methyl ester hydrochloride → C11H21NO4S (342578-12-5)

Guidance literature:

Multi-step reaction with 4 steps

1: triethylamine / N,N-dimethyl-formamide / Inert atmosphere

2: ammonium molybdate tetrahydrate; dihydrogen peroxide / water / Inert atmosphere

3: sodium methylate / toluene; methanol / Inert atmosphere

4: water / Inert atmosphere

With ammonium molybdate tetrahydrate; water; dihydrogen peroxide; sodium methylate; triethylamine; In methanol; water; N,N-dimethyl-formamide; toluene;

DOI:10.1021/acs.oprd.5b00023

upstream raw materials:

4-aminocyclohexanecarboxylic acid

Downstream raw materials:

Velneperit

C₁₅H₂₇NO₅S

C₂₂H₃₂N₂O₄S

C₁₁H₂₃N₃O₃S

Refernces

• 1、 -. "METHOD FOR PRODUCING SULFAMATE-CARBOXYLATE DERIVATIVE". Page/Page column 20-21. . Retrieved 2008/06/13.