Tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate

Base Information

• Chemical Name: Tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate
• CAS No.: 256951-79-8
• Molecular Formula: C17H21FN2O2
• Molecular Weight: 304.364
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID10445867
• Nikkaji Number: J2.332.221H
• Mol file: 256951-79-8.mol

Synonyms:Tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate;256951-79-8;AR2189;1-Boc-4-cyano-4-(4-fluorophenyl)-piperidine;SCHEMBL3925930;DTXSID10445867;VEUXNHXHLZJCDX-UHFFFAOYSA-N;MFCD09788613;AKOS022188306;AB91620;AS-45292;1-Boc-4-cyano-4-(4-fluorophenyl)piperidine;CS-0133026;1-N-Boc-4-(4-fluorophenyl)-4-cyanopiperidine;EN300-4350295;A911351;Tert-butyl4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate;1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)piperidine-4-carbonitrile

Chemical Property of Tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate

Chemical Property:

• PSA: 53.33000
• LogP: 3.55588
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 304.15870608
• Heavy Atom Count: 22
• Complexity: 447

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC=C(C=C2)F

Technology Process of Tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate

There total 5 articles about Tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-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:

di-tert-butyl dicarbonate (24424-99-5) + 4-(4-fluorophenyl)-1-methylpiperidine-4-carbonitrile (258500-80-0) → 4-(4-fluorophenyl)-tert-butoxycarbonylpiperidine-4-carbonitrile (256951-79-8)

Guidance literature:

4-(4-fluorophenyl)-1-methylpiperidine-4-carbonitrile; With carbonochloridic acid 1-chloro-ethyl ester; In 1,2-dichloro-ethane; at 85 ℃;

di-tert-butyl dicarbonate; With sodium hydroxide; In methanol;

DOI:10.1016/j.tetlet.2006.05.082

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → 4-(4-fluorophenyl)-tert-butoxycarbonylpiperidine-4-carbonitrile (256951-79-8)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / dichloromethane / 1.5 h / 20 °C

2: sodium hydride / N,N-dimethyl-formamide; mineral oil / 2 h / Cooling with ice

With sodium hydride; triethylamine; In dichloromethane; N,N-dimethyl-formamide; mineral oil;

Reference yield:

4-fluorophenylacetonitrile (459-22-3) → 4-(4-fluorophenyl)-tert-butoxycarbonylpiperidine-4-carbonitrile (256951-79-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Bu₄N⁽¹⁺⁾*HSO₄^(1-) / aq. NaOH

2.1: 1-chloroethylchloroformate / 1,2-dichloro-ethane / 85 °C

2.2: aq. NaOH / methanol

With carbonochloridic acid 1-chloro-ethyl ester; tetra(n-butyl)ammonium hydrogensulfate; In sodium hydroxide; 1,2-dichloro-ethane;

DOI:10.1016/j.tetlet.2006.05.082

upstream raw materials:

di-tert-butyl dicarbonate

4-(4-fluorophenyl)-1-methylpiperidine-4-carbonitrile

4-fluorophenylacetonitrile

mechlorethamine hydrochloride

Downstream raw materials:

tert-butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

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