Methyl (S)-4-N-Cbz-piperazine-2-carboxylate

Base Information

• Chemical Name: Methyl (S)-4-N-Cbz-piperazine-2-carboxylate
• CAS No.: 225517-81-7
• Molecular Formula: C14H18 N2 O4
• Molecular Weight: 278.3
• European Community (EC) Number: 674-843-3
• DSSTox Substance ID: DTXSID70427487
• Wikidata: Q72500042
• Mol file: 225517-81-7.mol

Synonyms:225517-81-7;Methyl (S)-4-N-Cbz-piperazine-2-carboxylate;(S)-4-N-CBZ-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER;1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;(s)-1-benzyl 3-methyl piperazine-1,3-dicarboxylate;(s)-piperazine-1,3-dicarboxylic acid 1-benzyl ester 3-methyl ester;(S)-4-N-Cbz-Piperazine-2-carboxylic acid methylester;SCHEMBL14646669;DTXSID70427487;1-BENZYL 3-METHYL (3S)-PIPERAZINE-1,3-DICARBOXYLATE;MFCD04115338;AKOS016842387;CS-W022772;DS-13485;Methyl(S)-4-N-Cbz-piperazine-2-carboxylate;Q-102947;Q-102954;1-benzyl 3-methyl (S)-piperazine-1,3-dicarboxylate;(S)-4-N-Boc-Piperazine-3-carboxylic acid methyl ester

Chemical Property of Methyl (S)-4-N-Cbz-piperazine-2-carboxylate

Chemical Property:

• Vapor Pressure: 8.08E-07mmHg at 25°C
• Refractive Index: 1.537
• Boiling Point: 406.5°Cat760mmHg
• PKA: 6.43±0.40(Predicted)
• Flash Point: 199.7°C
• PSA: 67.87000
• Density: 1.212g/cm³
• LogP: 1.03670
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 278.12665706
• Heavy Atom Count: 20
• Complexity: 342

Purity/Quality:

98% ^*data from raw suppliers

Methyl(S)-4-N-Cbz-piperazine-2-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1CN(CCN1)C(=O)OCC2=CC=CC=C2
• Isomeric SMILES: COC(=O)[C@@H]1CN(CCN1)C(=O)OCC2=CC=CC=C2

Technology Process of Methyl (S)-4-N-Cbz-piperazine-2-carboxylate

There total 2 articles about Methyl (S)-4-N-Cbz-piperazine-2-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: 55.0%

→ 1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate (225517-81-7) + 1-benzyl 3-methyl (3R)-4-(3-mesitylpropanoyl)piperazine-1,3-dicarboxylate (1394957-81-3) + 1-benzyl 3-methyl (3S)-4-(3-mesitylpropanoyl)piperazine-1,3-dicarboxylate + (R)-4-((benzyloxy)carbonyl)piperazine-2-carboxylic acid (405175-79-3)

Guidance literature:

With 2-(2,4,6-trimethyl-phenyl)-2,5,6,7-tetrahydro-pyrrolo[2,1-c] [1,2,4]triazol-4-ylium perchlorate; (4aR,9aS)-6-bromo-4-hydroxy-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3(2H)-one; potassium carbonate; In Isopropyl acetate; at 23 ℃; for 24h;

Reference yield:

1-benzyl 3-methyl piperazine-1,3-dicarboxylate (129799-11-7) + C15H20O2 → 1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate (225517-81-7) + 1-benzyl 3-methyl (3R)-4-(3-mesitylpropanoyl)piperazine-1,3-dicarboxylate (1394957-81-3) + 1-benzyl 3-methyl (3S)-4-(3-mesitylpropanoyl)piperazine-1,3-dicarboxylate + (R)-4-((benzyloxy)carbonyl)piperazine-2-carboxylic acid (405175-79-3)

Guidance literature:

With 2-(2,4,6-trimethyl-phenyl)-2,5,6,7-tetrahydro-pyrrolo[2,1-c] [1,2,4]triazol-4-ylium perchlorate; (4aR,9aS)-6-bromo-4-hydroxy-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3(2H)-one; potassium carbonate; In Isopropyl acetate; at 23 ℃; for 24h; Resolution of racemate;

DOI:10.1039/c2cc34907h

Reference yield:

1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate (225517-81-7) + (2R)-(tert-butoxycarbonylamino)-4-phenylbutanoic acid (100564-78-1,108524-68-1,142926-43-0,82732-07-8) → C29H37N3O7

Guidance literature:

With O-(1H-6-chlorobenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate; triethylamine; In N,N-dimethyl-formamide; at 20 ℃;

upstream raw materials:

1-benzyl 3-methyl piperazine-1,3-dicarboxylate

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