methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate
• CAS No.: 126092-96-4
• Molecular Formula: C12H18N2O4
• Molecular Weight: 254.286
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40463074
• Wikidata: Q82287824
• Mol file: 126092-96-4.mol

Synonyms:126092-96-4;methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate;1H-Pyrrole-2-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-, methyl ester;Methyl 4-((tert-butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxylate;Methyl 4-tert-Butoxycarbonylamino-1-methyl-1-H-pyrrole-2-carboxylate;Methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;Methyl 4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylate;KUISTFIATJPTNA-UHFFFAOYSA-N;SCHEMBL2392134;DTXSID40463074;MFCD11111405;AKOS015852134;FS-5013;4-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-1-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID METHYL ESTER;CS-0148554;FT-0684324;I11837;methyl 4-BOC-amino-1-methyl-1H-pyrrole-2-carboxylate;Methyl 4-(t-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate;Methyl4-((tert-butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxylate

Chemical Property of methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate

Chemical Property:

• Melting Point: 115-116 °C
• Boiling Point: 326.3±27.0 °C(Predicted)
• PKA: 13.90±0.70(Predicted)
• PSA: 69.56000
• Density: 1.14±0.1 g/cm3(Predicted)
• LogP: 2.23170
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 254.12665706
• Heavy Atom Count: 18
• Complexity: 325

Purity/Quality:

98%min ^*data from raw suppliers

1H-Pyrrole-2-carboxylicacid,4-[[(1,1-diMethylethoxy)carbonyl]aMino]-1-Methyl-,Methylester 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)NC1=CN(C(=C1)C(=O)OC)C

Technology Process of methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate

There total 13 articles about methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-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: 99.0%

tert-butyl carbazate (4248-19-5) + 4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester (1196-90-3) → methyl 4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrole-2-carboxylate (126092-96-4)

Guidance literature:

With potassium phosphate; N,N`-dimethylethylenediamine; copper(l) iodide; In 1,4-dioxane; at 110 ℃; for 48h;

DOI:10.1021/jo048686r

Reference yield: 90.0%

tert-butyl carbazate (4248-19-5) + 4-iodo-1-methyl-pyrrole-2-carboxylic acid methyl ester (40740-42-9) → methyl 4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrole-2-carboxylate (126092-96-4)

Guidance literature:

With potassium phosphate; copper(l) iodide; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 110 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.bmcl.2017.03.052

Reference yield: 84.0%

di-tert-butyl dicarbonate (24424-99-5) + methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate (72083-62-6) → methyl 4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrole-2-carboxylate (126092-96-4)

Guidance literature:

In dichloromethane; for 12h; Heating;

DOI:10.1002/jps.2600781106

upstream raw materials:

di-tert-butyl dicarbonate

methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate

methyl 4-amino-1-methyl-pyrrole-2-carboxylate hydrochloride

tert-butyl carbazate

Downstream raw materials:

4-tert-butoxycarbonylamino-1-methyl-1H-pyrrole-2-carboxylic acid benzotriazol-1yl ester

(5-{5-[5-({[4-(Acridin-9-ylamino)-phenylcarbamoyl]-methyl}-carbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-1-methyl-1H-pyrrol-3-yl)-carbamic acid tert-butyl ester

4-(9-acridinylamino)-N-<4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrol-2-carbonyl>glycylaniline

4-(9-acridinylamino)-N-<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-carbonyl>glycylaniline