(R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate

Base Information

• Chemical Name: (R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
• CAS No.: 1140495-89-1
• Molecular Formula: C₁₉H₂₅ClN₄O₂
• Molecular Weight: 376.886
• DSSTox Substance ID: DTXSID50705174
• Wikidata: Q82637926
• Mol file: 1140495-89-1.mol

Synonyms:1140495-89-1;(R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;SCHEMBL3844981;DTXSID50705174;AMY20634;(R)-tert-butyl2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate;tert-Butyl (2R)-2-{4-[(4-chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carboxylate

Chemical Property of (R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate

Chemical Property:

• Storage Temp.: 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 376.1666037
• Heavy Atom Count: 26
• Complexity: 490

Purity/Quality:

99%,98%, ^*data from raw suppliers

(R)-tert-Butyl2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN=C(N1CC2=CC=C(C=C2)Cl)C3CCCN3C(=O)OC(C)(C)C
• Isomeric SMILES: CC1=NN=C(N1CC2=CC=C(C=C2)Cl)[C@H]3CCCN3C(=O)OC(C)(C)C

Technology Process of (R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate

There total 1 articles about (R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-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: 95.6%

(R)-tert-butyl 2-((4-chlorobenzyl)carbamothioyl)pyrrolidine-1-carboxylate (1140495-85-7) + acetic acid hydrazide (1068-57-1) → (R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate (1140495-89-1)

Guidance literature:

With mercury(II) diacetate; In acetonitrile; at 20 ℃;

Reference yield:

(R)-tert-butyl 2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate (1140495-89-1) → (R)-4-(4-chlorobenzyl)-3-methyl-5-(pyrrolidin-2-yl)-4H-1,2,4-trazole hydrochloride (1140496-10-1)

Guidance literature:

With hydrogenchloride; water; In 1,4-dioxane; at 20 ℃; for 4h;

DOI:10.1016/j.bmcl.2010.07.082

upstream raw materials:

(R)-tert-butyl 2-((4-chlorobenzyl)carbamothioyl)pyrrolidine-1-carboxylate

acetic acid hydrazide

Downstream raw materials:

(R)-4-(4-chlorobenzyl)-3-methyl-5-(pyrrolidin-2-yl)-4H-1,2,4-trazole hydrochloride

Refernces

• 1、 -. "ORTHO PYRROLIDINE, BENZYL-SUBSTITUTED HETEROCYCLE CCR1 ANTAGONISTS FOR AUTOIMMUNE DISEASES and INFLAMMATION". Page/Page column 10-11. . Retrieved 2009/04/24.