Benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate

Base Information Edit

Chemical Name:Benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate
CAS No.:191591-53-4
Molecular Formula:C₁₆H₁₈N₂O₃
Molecular Weight:286.331
Hs Code.:
DSSTox Substance ID:DTXSID601165300
Nikkaji Number:J1.299.741H
Mol file:191591-53-4.mol

Synonyms:SCHEMBL6654443;UIQXXLPZQYLSOM-UHFFFAOYSA-N;DTXSID601165300;benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate;3-(1-Methyl-3-pyrrolylcarbonylamino)propionic acid benzyl ester;N-[(1-Methyl-1H-pyrrol-3-yl)carbonyl]-beta-alanine phenylmethyl ester;191591-53-4

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Chemical Property of Benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate Edit

Chemical Property:

XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:7
Exact Mass:286.13174244
Heavy Atom Count:21
Complexity:353

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CN1C=CC(=C1)C(=O)NCCC(=O)OCC2=CC=CC=C2

Technology Process of Benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate

There total 4 articles about Benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate 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: 90.0%

: 27019-47-2
β-alanine benzyl ester p-toluenesulfonate

: 36929-61-0
1-methyl-pyrrole-3-carboxylic acid

: 191591-53-4
benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate

Guidance literature:: With triethylamine; diethyl dicarbonate; In N,N-dimethyl-formamide; at 20 ℃; for 16h;
DOI:10.1248/cpb.48.623

Reference yield: 82.0%

: 191591-53-4
benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate

Guidance literature:

Reference yield:

: 2703-17-5
methyl 1H-pyrrole-3-carboxylate

: 191591-53-4
benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate

Guidance literature:: Multi-step reaction with 3 steps

1.1: t-BuOK; 18-crown-6 / diethyl ether / 0 °C

1.2: 78 percent / diethyl ether / 1 h / 20 °C

2.1: 79 percent / 1 N aq. NaOH / methanol / 6 h / Heating

3.1: 90 percent / DEPC; Et₃N / dimethylformamide / 16 h / 20 °C

With sodium hydroxide; 18-crown-6 ether; potassium tert-butylate; triethylamine; diethyl dicarbonate; In methanol; diethyl ether; N,N-dimethyl-formamide; 1.1: Metallation / 2.1: Hydrolysis / 3.1: Condensation;
DOI:10.1248/cpb.48.623