(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid
• CAS No.: 955137-85-6
• Molecular Formula: C₁₇H₂₀F₃NO₄
• Molecular Weight: 359.345
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID30376088
• Wikidata: Q82164870
• Mol file: 955137-85-6.mol

Synonyms:955137-85-6;(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid;BOC-(+/-)-TRANS-4-(4-TRIFLUOROMETHYL-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;Trans-1-Boc-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid;1227844-91-8;rel-(3S,4R)-1-(tert-Butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid;(+/-)-trans-N-Boc-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid;(3S,4R)-1-(tert-Butoxycarbonyl)-4-(4-(trifluoromethyl)-phenyl)pyrrolidine-3-carboxylic acid;SCHEMBL13364970;trans-1-Boc-4-(4-trifluoromethylphenyl)-pyrrolidine-3-carboxylic acid;DTXSID30376088;QCXSJRUEERTHEK-QWHCGFSZSA-N;MFCD02089478;AKOS015841267;AKOS015900203;PS-12694;AM20041464;P10216;W18832;(3S,4R)-1-BOC-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid;Boc-(+/-)-trans-4-(4-trifluoromethylphenyl)pyrrolidine-3-carboxylic acid;TRANS-1-(TERT-BUTOXYCARBONYL)-4-(4-(TRIFLUOROMETHYL)PHENYL)PYRROLIDINE-3-CARBOXYLIC ACID

Chemical Property of (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid

Chemical Property:

• PSA: 66.84000
• LogP: 3.67840
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 359.13444261
• Heavy Atom Count: 25
• Complexity: 507

Purity/Quality:

97% ^*data from raw suppliers

trans-1-Boc-4-(4-trifluoromethylphenyl)-pyrrolidine-3-carboxylicacid 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)N1CC(C(C1)C(=O)O)C2=CC=C(C=C2)C(F)(F)F
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=C(C=C2)C(F)(F)F

Technology Process of (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid

There total 24 articles about (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid 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: 94.0%

(+/-)-trans-1-tert-butyl 3-methyl 4-(4-(trifluoromethyl)phenyl)pyrrolidine-1,3-dicarboxylate → (+/-)-trans-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)-phenyl)pyrrolidine-3-carboxylic acid (955137-85-6)

Guidance literature:

(+/-)-trans-1-tert-butyl 3-methyl 4-(4-(trifluoromethyl)phenyl)pyrrolidine-1,3-dicarboxylate; With water; lithium hydroxide; In methanol; at 20 ℃; for 4h;

With hydrogenchloride; In water; pH=3;

Reference yield:

C8H11N*C17H20F3NO4 (1227844-92-9) → (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-trifluoromethylphenyl)pyrrolidine-3-carboxylic acid (1227844-91-8,955137-85-6)

Guidance literature:

With hydrogenchloride; In water; ethyl acetate;

Reference yield:

C27H29F3N2O5 → (3R,4S)-1-(tert-butoxycarbonyl)-4-(4-trifluoromethylphenyl)pyrrolidine-3-carboxylic acid (1227844-93-0,955137-85-6)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 4h;

DOI:10.1021/acs.jmedchem.8b01972

upstream raw materials:

4-Trifluoromethylbenzaldehyde

methyl (2E)-3-(4-(trifluoromethyl)phenyl)prop-2-enoate

C₁₃H₁₄F₃NO₂

C₈H₁₁N*C₁₇H₂₀F₃NO₄

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