Tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate

Base Information

• Chemical Name: Tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate
• CAS No.: 197569-11-2
• Molecular Formula: C₁₂H₁₈N₂O₂
• Molecular Weight: 222.287
• European Community (EC) Number: 691-093-2
• DSSTox Substance ID: DTXSID30571556
• Mol file: 197569-11-2.mol

Synonyms:197569-11-2;tert-butyl 4-(cyanomethylene)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;1-Boc-4-(cyanomethylene)piperidine;MFCD03695496;1-Piperidinecarboxylic acid, 4-(cyanomethylene)-, 1,1-dimethylethyl ester;tert-butyl4-(cyanomethylene)piperidine-1-carboxylate;SCHEMBL99227;1-Boc-4-cyanomethylenepiperidine;DTXSID30571556;BXCZVPSAYHBSQZ-UHFFFAOYSA-N;XHA56911;AB8617;AKOS015991469;AM10572;HF-0215;SB12946;SY008019;CS-0037434;EN300-127276;A880033;J-524655;F6660-3799;4-cyanomethylenepiperidine-1-carboxylic acid t-butyl ester;4-Cyanomethylene-piperidine-1-carboxylic acid tert-butyl ester

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

Chemical Property:

• PSA: 53.33000
• LogP: 2.40518
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.136827821
• Heavy Atom Count: 16
• Complexity: 334

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl4-(Cyanomethylene)piperidine-1-carboxylate ^*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(=CC#N)CC1

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

There total 6 articles about Tert-butyl 4-(cyanomethylidene)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: 100.0%

diethyl 1-cyanomethylphosphonate (2537-48-6) + N-tert-butyloxycarbonylpiperidin-4-one (79099-07-3) → 4-(cyanomethylidene)piperidine-1-carboxylic acid tert-butyl ester (197569-11-2)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at -70 ℃; for 0.666667h; Inert atmosphere;

Reference yield: 90.0%

diethyl (cyanomethyl)phosphonate + N-tert-butyloxycarbonylpiperidin-4-one (79099-07-3) → 4-(cyanomethylidene)piperidine-1-carboxylic acid tert-butyl ester (197569-11-2)

Guidance literature:

N-tert-butyloxycarbonylpiperidin-4-one; With lithium hexamethyldisilazane; In tetrahydrofuran; at -70 ℃; for 0.166667h; Inert atmosphere;

diethyl (cyanomethyl)phosphonate; In tetrahydrofuran; at -70 ℃; for 1h; Inert atmosphere;

Reference yield:

4-piperidone hydrochloride (41979-39-9) → 4-(cyanomethylidene)piperidine-1-carboxylic acid tert-butyl ester (197569-11-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide / water / 0 °C

1.2: 4 h

2.1: potassium carbonate / tetrahydrofuran / 12 h / Reflux

With potassium carbonate; sodium hydroxide; In tetrahydrofuran; water;

upstream raw materials:

diethyl 1-cyanomethylphosphonate

N-tert-butyloxycarbonylpiperidin-4-one

4-piperidone hydrochloride

tert-butyl carbazate

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