tert-Butyl 4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazine-1-carboxylate

Base Information

• Chemical Name: tert-Butyl 4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazine-1-carboxylate
• CAS No.: 306298-24-8
• Molecular Formula: C20H29F3N2O3
• Molecular Weight: 402.451111
• DSSTox Substance ID: DTXSID10694075
• Mol file: 306298-24-8.mol

Synonyms:tert-Butyl 4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazine-1-carboxylate;306298-24-8;tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate;DTXSID10694075;FT-0658238;A820461;4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinecarboxylic acid tert-butyl ester;tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazine-1-carboxylate

Chemical Property of tert-Butyl 4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazine-1-carboxylate

Chemical Property:

• PSA: 42.01000
• LogP: 4.20990
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 402.21302728
• Heavy Atom Count: 28
• Complexity: 514

Purity/Quality:

97% ^*data from raw suppliers

(S)-1-[(R)-2-METHOXY-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHYL]-2-METHYL-4-BOC-PIPERAZINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C(=O)OC(C)(C)C

Technology Process of tert-Butyl 4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazine-1-carboxylate

There total 7 articles about tert-Butyl 4-{2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methylpiperazine-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: 42.0%

C11H13F3O4S (306298-40-8) + (S)-3-methyl-piperazine-1-carboxylic acid tert-butyl ester (147081-29-6) → (S)-4-[(S)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazine-1-carboxylic acid tert-butyl ester + (S)-4-[(R)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazine-1-carboxylic acid tert-butyl ester (306298-24-8)

Guidance literature:

In acetonitrile; for 19h; Heating / reflux;

Reference yield:

2-methoxy-1-(4-(trifluoromethyl)phenyl)ethan-1-one (26771-69-7) → (S)-4-[(R)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazine-1-carboxylic acid tert-butyl ester (306298-24-8)

Guidance literature:

Multi-step reaction with 3 steps

1: borane dimethylsulfide; (S)-2-methyl-CBS-oxaborolidine / 1 h

2: triethylamine / CH₂Cl₂ / 0.5 h / cooling

3: 14.8 g / K₂CO₃ / acetonitrile / 72 h / Heating

With dimethylsulfide borane complex; potassium carbonate; triethylamine; (S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole; In dichloromethane; acetonitrile;

DOI:10.1021/jm0304515

Reference yield:

(S)-2-methoxy-1-(4-trifluoromethylphenyl)ethanol (612493-93-3) → (S)-4-[(R)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazine-1-carboxylic acid tert-butyl ester (306298-24-8)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / CH₂Cl₂ / 0.5 h / cooling

2: 14.8 g / K₂CO₃ / acetonitrile / 72 h / Heating

With potassium carbonate; triethylamine; In dichloromethane; acetonitrile;

DOI:10.1021/jm0304515

upstream raw materials:

(S)-3-methyl-piperazine-1-carboxylic acid tert-butyl ester

Methanesulfonic acid (S)-2-methoxy-1-(4-trifluoromethyl-phenyl)-ethyl ester

2-methoxy-1-(4-(trifluoromethyl)phenyl)ethan-1-one

(S)-2-methoxy-1-(4-trifluoromethylphenyl)ethanol

Downstream raw materials:

(S)-1-[(R)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-2-methyl-piperazine

(S)-1-[(R)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-2-methyl-4-(4-methyl-piperidin-4-yl)-piperazine

4-{(S)-4-[(R)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-4-methyl-piperidine-1-carboxylic acid tert-butyl ester

4-Cyano-4-{(S)-4-[(R)-2-methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-piperidine-1-carboxylic acid tert-butyl ester

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