Trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate

Base Information

• Chemical Name: Trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate
• CAS No.: 939758-13-1
• Molecular Formula: C₁₂H₁₄FNO₂
• Molecular Weight: 223.247
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60916794
• Mol file: 939758-13-1.mol

Synonyms:939758-13-1;methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate;Trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate;METHYL (+/-)-TRANS-4-(4-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLATE;SCHEMBL16033453;DTXSID60916794;AKOS015851603;AB19690;CS-0340390;EN300-1454057;A844762;methyl4-(4-fluorophenyl)pyrrolidine-3-carboxylate;F1911-4234

Chemical Property of Trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate

Chemical Property:

• Vapor Pressure: 0.000774mmHg at 25°C
• Boiling Point: 306.4°C at 760 mmHg
• Flash Point: 139.1°C
• PSA: 38.33000
• Density: 1.17g/cm³
• LogP: 1.63050
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 223.10085685
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

97% ^*data from raw suppliers

trans-Methyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1CNCC1C2=CC=C(C=C2)F

Technology Process of Trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate

There total 2 articles about Trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-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:

methyl (±)-trans-1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate → trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate (939758-13-1)

Guidance literature:

With ammonium formate; palladium dihydroxide; In methanol; at 65 ℃;

DOI:10.1016/j.bmcl.2005.06.033

Reference yield:

methyl (2E)-3-(4-fluorophenyl)-2-propenoate (96426-60-7,100891-10-9) → trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate (939758-13-1)

Guidance literature:

Multi-step reaction with 2 steps

1: TFA / CH₂Cl₂ / 0 °C

2: HCO₂NH₄ / Pd(OH)2/C / methanol / 65 °C

With ammonium formate; trifluoroacetic acid; palladium dihydroxide; In methanol; dichloromethane;

DOI:10.1016/j.bmcl.2005.06.033

Reference yield:

trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate (939758-13-1) + 1-methyl-1H-imidazole-4-sulfonyl chloride (137049-00-4) → trans-methyl 4-(4-fluorophenyl)-1-(1-methyl-1H-imidazol-4-ylsulfonyl)pyrrolidine-3-carboxylate

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 0 - 20 ℃; for 1h;

upstream raw materials:

methyl (2E)-3-(4-fluorophenyl)-2-propenoate

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