tert-butyl (4S)-4-methyl-2,2-dioxo-1,2,3-oxathiazolidine-3-carboxylate

Base Information

• Chemical Name: tert-butyl (4S)-4-methyl-2,2-dioxo-1,2,3-oxathiazolidine-3-carboxylate
• CAS No.: 439948-91-1
• Molecular Formula: C8H15NO5S
• Molecular Weight: 237.277
• Hs Code.: 2934999090
• European Community (EC) Number: 823-226-9
• DSSTox Substance ID: DTXSID401117274
• Nikkaji Number: J1.788.652E
• Wikidata: Q76416394
• Mol file: 439948-91-1.mol

Synonyms:439948-91-1;(4S)-2,2-Dioxido-4-methyl-1,2,3-oxathiazolidine, n-boc protected;tert-butyl (4S)-4-methyl-2,2-dioxo-1,2,3-oxathiazolidine-3-carboxylate;tert-butyl (4S)-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate;(S)-4-Methyl-2,2-dioxo-[1,2,3]oxathiazolidine-3-carboxylic acid tert-butyl ester;(S)-tert-Butyl 4-methyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide;tert-Butyl (S)-4-methyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide;MFCD28122917;(S)-3-Boc-4-methyl-2,2-dioxo-[1,2,3]oxathiazolidine;SCHEMBL1436005;NFAKQWFVEAEEPG-LURJTMIESA-N;tert-butyl (4S)-4-methyl-2,2-dioxo-1,2lambda,3-oxathiazolidine-3-carboxylate;DTXSID401117274;Tert-butyl (4S)-4-methyl-2,2-dioxo-oxathiazolidine-3-carboxylate;AKOS027338356;AS-52176;CS-0048512;EN300-729623;P14537;(4S)-2,2-Dioxido-4-methyl-N-boc-1,2,3-oxathiazolidine;(S)-4-Methyl-2,2-dioxo-oxathiazolidine-3-carboxylic acid tert-butyl ester;(S)-tert-Butyl4-methyl-1,2,3-oxathiazolidine-3-carboxylate2,2-dioxide;3-(tert-Butyloxycarbonyl)-4beta-methyl-1,2,3-oxathiazolidine 2,2-dioxide;(S)-4-methyl-2,2-dioxo-[1,2,3] oxathiazolidine-3-carboxylic acid tert-butyl ester;tert-butyl (4S)-4-methyl-2,2-dioxo-1,2lambda6,3-oxathiazolidine-3-carboxylate;1,2,3-Oxathiazolidine-3-carboxylic acid, 4-methyl-, 1,1-dimethylethyl ester, 2,2-dioxide, (4S)-;1,2,3-Oxathiazolidine-3-carboxylic acid, 4-methyl-, 1,1-dimethylethylester, 2,2-dioxide, (4S)-

Chemical Property of tert-butyl (4S)-4-methyl-2,2-dioxo-1,2,3-oxathiazolidine-3-carboxylate

Chemical Property:

• Melting Point: 118-120 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• Boiling Point: 293.5±23.0 °C(Predicted)
• PKA: -13.53±0.40(Predicted)
• PSA: 81.29000
• Density: 1.285±0.06 g/cm3(Predicted)
• LogP: 1.90570
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 237.06709375
• Heavy Atom Count: 15
• Complexity: 350

Purity/Quality:

97% ^*data from raw suppliers

(4S)-2,2-Dioxido-4-methyl-1,2,3-oxathiazolidine, N-Boc protected 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1COS(=O)(=O)N1C(=O)OC(C)(C)C
• Isomeric SMILES: C[C@H]1COS(=O)(=O)N1C(=O)OC(C)(C)C

Technology Process of tert-butyl (4S)-4-methyl-2,2-dioxo-1,2,3-oxathiazolidine-3-carboxylate

There total 5 articles about tert-butyl (4S)-4-methyl-2,2-dioxo-1,2,3-oxathiazolidine-3-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: 90.0%

tert-butyl (4S)-4-methyl-2-oxido-1,2,3-oxathiazolidin-2-ium-3-carboxylate (950852-76-3) → (S)-4-Methyl-2,2-dioxo-[1,2,3]oxathiazolidine-3-carboxylic acid tert-butyl ester (439948-91-1)

Guidance literature:

With sodium periodate; ruthenium trichloride; In water; acetonitrile; at 0 ℃; for 2.25h;

DOI:10.1021/ol0712475

Reference yield: 79.0%

(S)-2-t-butoxycarbonylaminopropan-1-ol (79069-13-9) → (S)-4-Methyl-2,2-dioxo-[1,2,3]oxathiazolidine-3-carboxylic acid tert-butyl ester (439948-91-1)

Guidance literature:

(S)-2-t-butoxycarbonylaminopropan-1-ol; With thionyl chloride; at -20 ℃; for 0.166667h;

With pyridine; at 0 ℃; for 2h;

With ruthenium trichloride; sodium periodate; In water; at 0 ℃; for 1h;

DOI:10.1002/chem.201302319

Reference yield: 79.0%

→ (S)-4-Methyl-2,2-dioxo-[1,2,3]oxathiazolidine-3-carboxylic acid tert-butyl ester (439948-91-1)

Guidance literature:

With sulfuryl dichloride; N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at -10 ℃; for 1h; Inert atmosphere;

upstream raw materials:

tert-butyl (4S)-4-methyl-2-oxido-1,2,3-oxathiazolidin-2-ium-3-carboxylate

di-tert-butyl dicarbonate

(S)-2-t-butoxycarbonylaminopropan-1-ol

Downstream raw materials:

(S)-2-(6-bromo-2,3-difluorophenoxy)-1-methylethylamine

C₂₀H₂₈FN₃O₃

C₁₄H₂₀BrNO₃

C₁₅H₂₂BrNO₃

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