tert-Butyl (2R)-2-{[(4-chlorophenyl)methyl]carbamothioyl}pyrrolidine-1-carboxylate

Base Information

• Chemical Name: tert-Butyl (2R)-2-{[(4-chlorophenyl)methyl]carbamothioyl}pyrrolidine-1-carboxylate
• CAS No.: 1140495-85-7
• Molecular Formula: C17H23ClN2O2S
• Molecular Weight: 354.901
• DSSTox Substance ID: DTXSID30705177
• Wikidata: Q82637932
• Mol file: 1140495-85-7.mol

Synonyms:SCHEMBL13374831;DTXSID30705177;1140495-85-7;tert-Butyl (2R)-2-{[(4-chlorophenyl)methyl]carbamothioyl}pyrrolidine-1-carboxylate

Chemical Property of tert-Butyl (2R)-2-{[(4-chlorophenyl)methyl]carbamothioyl}pyrrolidine-1-carboxylate

Chemical Property:

• PSA: 80.70000
• LogP: 4.50570
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 354.1168768
• Heavy Atom Count: 23
• Complexity: 431

Purity/Quality:

(R)-TERT-BUTYL 2-(4-CHLOROBENZYLCARBAMOTHIOYL)PYRROLIDINE-1-CARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCCC1C(=S)NCC2=CC=C(C=C2)Cl
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=S)NCC2=CC=C(C=C2)Cl

Technology Process of tert-Butyl (2R)-2-{[(4-chlorophenyl)methyl]carbamothioyl}pyrrolidine-1-carboxylate

There total 1 articles about tert-Butyl (2R)-2-{[(4-chlorophenyl)methyl]carbamothioyl}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: 88.1%

(R)-tert-butyl 2-((4-chlorobenzyl)carbamoyl)pyrrolidine-1-carboxylate (1140495-84-6) → (R)-tert-butyl 2-((4-chlorobenzyl)carbamothioyl)pyrrolidine-1-carboxylate (1140495-85-7)

Guidance literature:

With Lawessons reagent; In toluene; for 2h; Heating / reflux;

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: 77.3%

(R)-tert-butyl 2-((4-chlorobenzyl)carbamothioyl)pyrrolidine-1-carboxylate (1140495-85-7) + formic acid hydrazide (624-84-0) → (R)-tert-butyl 2-(4-(4-chlorobenzyl)-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate (1140495-86-8)

Guidance literature:

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

upstream raw materials:

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

Downstream raw materials:

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

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

(R)-tert-butyl 2-[4-(4-chlorobenzyl)-5-ethyl-4H-1,2,4-triazole-3-yl]pyrrolidine-1-carboxylate

(R)-tert-butyl 2-[4-(4-chlorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazole-3-yl]pyrrolidine-1-carboxylate

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