(S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide

Base Information

• Chemical Name: (S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide
• CAS No.: 782495-18-5
• Molecular Formula: C₆H₁₁F₃N₂O₂S
• Molecular Weight: 232.227
• Hs Code.: 29350090
• European Community (EC) Number: 636-067-3
• DSSTox Substance ID: DTXSID10463763
• Wikidata: Q76416998
• Mol file: 782495-18-5.mol

Synonyms:782495-18-5;(S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide;1,1,1-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide;N-[(2S)-2-PYRROLIDINYLMETHYL]-TRIFLUOROMETHANESULFONAMIDE;C6H11F3N2O2S;1,1,1-Trifluoro-N-{[(2S)-pyrrolidin-2-yl]methyl}methanesulfonamide;1,1,1-Tris(Fluoranyl)-~{n}-[[(2~{s})-Pyrrolidin-2-Yl]methyl]methanesulfonamide;N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide, 98.5%, ee: 98.5%;SCHEMBL809421;DTXSID10463763;RIWFUAUXWIEOTK-YFKPBYRVSA-N;MFCD11656045;AKOS016004019;DS-2448;CS-0104794;A865069;N-[(2S)-2-Pyrrolidinylmethyl]trifluoromethanesulfonamide;1,1,1-Trifluoro-N-[(2S)-2-pyrrolidinylmethyl]methanesulfonamide;N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide, >=98.5% (T);9H8

Chemical Property of (S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide

Chemical Property:

• PSA: 66.58000
• LogP: 1.97810
• Storage Temp.: 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 232.04933326
• Heavy Atom Count: 14
• Complexity: 282

Purity/Quality:

97% ^*data from raw suppliers

N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide ≥98.5% (T) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(NC1)CNS(=O)(=O)C(F)(F)F
• Isomeric SMILES: C1C[C@H](NC1)CNS(=O)(=O)C(F)(F)F

Technology Process of (S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide

There total 7 articles about (S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide 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: 93.0%

(S)-2-(trifluoromethanesulfonylaminomethyl)-1-N-nemzyloxycarbonyl-pyrrolidine (782495-19-6) → N-(((2S,4R)-4-(tert-butyldimethylsilyloxy)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide (782495-18-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; at 20 ℃; for 5h;

DOI:10.1016/j.tetlet.2004.08.029 DOI:10.1002/anie.200461959

Reference yield: 90.0%

tert-butyl (S)-2-(((trifluoromethyl)sulfonamido)methyl)pyrrolidine-1-carboxylate → N-(((2S,4R)-4-(tert-butyldimethylsilyloxy)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide (782495-18-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 - 30 ℃; for 6h;

DOI:10.1021/acs.joc.8b02945

Reference yield:

2-(S)-aminomethyl-pyrrolidine-1-carboxylic acid benzyl ester (119020-03-0,141774-68-7) → N-(((2S,4R)-4-(tert-butyldimethylsilyloxy)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide (782495-18-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / TEA / CH₂Cl₂ / 4.5 h / 20 °C

2: H₂ / Pd/C / methanol / 5 h / 20 °C

With TEA; hydrogen; palladium on activated charcoal; In methanol; dichloromethane;

DOI:10.1002/chem.200600115

upstream raw materials:

(S)-2-(trifluoromethanesulfonylaminomethyl)-1-N-nemzyloxycarbonyl-pyrrolidine

2-(S)-aminomethyl-pyrrolidine-1-carboxylic acid benzyl ester

Z-Pro-NH₂

Boc-L-Pro-H

Downstream raw materials:

(S)-2-Aminomethylpyrrolidin

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