tert-butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: tert-butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• CAS No.: 590424-04-7
• Molecular Formula: C18H31N3O3
• Molecular Weight: 337.462
• DSSTox Substance ID: DTXSID90450252
• Nikkaji Number: J1.942.551G
• Wikidata: Q82269877
• Mol file: 590424-04-7.mol

Synonyms:590424-04-7;tert-butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;4-[[[2-(Diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid tert-butyl ester;tert-butyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[[[2-(diethylaMino)ethyl]aMino]carbonyl]-3,5-diMethyl-1H-pyrrole-2-carboxylate;4-(((2-(diethylamino)ethyl)amino)carbonyl)-3,5-dimethyl-1h-pyrrole-2-carboxylic acid tert-butyl ester;TERT-BUTYL 4-{[2-(DIETHYLAMINO)ETHYL]CARBAMOYL}-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLATE;SCHEMBL2730804;DTXSID90450252;ULCXXVYUVOQRQX-UHFFFAOYSA-N;MFCD13181868;SB62043;t-Butyl 4-({[2-(diethylamino)ethyl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;DS-20144;CS-0152022;FT-0765432;C75759;A917825;tert-butyl4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;3,5-Dimethyl-4-[[2-(diethylamino)ethyl]carbamoyl]-1H-pyrrole-2-carboxylic acid tert-butyl ester;Diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid tert-butyl ester

Chemical Property of tert-butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Chemical Property:

• Boiling Point: 437.9±45.0 °C(Predicted)
• PKA: 14.98±0.50(Predicted)
• PSA: 74.43000
• Density: 1.061±0.06 g/cm3(Predicted)
• LogP: 3.04930
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 337.23654186
• Heavy Atom Count: 24
• Complexity: 430

Purity/Quality:

99%, ^*data from raw suppliers

4-[[[2-(Diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylicAcidtert-ButylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C(=O)OC(C)(C)C)C

Technology Process of tert-butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

There total 4 articles about tert-butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-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: 77.0%

t-butyl 2-hydroxyimino-3-oxobutanoate (14352-65-9) + N-[2-(diethylamino)ethyl]-3-oxobutanamide (590424-03-6) → tert-butyl 4-[[[2-(diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (590424-04-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In acetic acid; at 65 ℃; for 7h; under 2327.17 Torr;

DOI:10.1021/jo034304q

Reference yield:

tert-butyl acetoacetate (1694-31-1) → tert-butyl 4-[[[2-(diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (590424-04-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / aq. NaNO₂; AcOH

2: 58 percent / Zn; AcOH

With acetic acid; zinc; sodium nitrite; 2: Knorr pyrrole synthesis;

DOI:10.1016/j.bmcl.2005.06.038

Reference yield:

N,N-diethylethylenediamine (100-36-7) → tert-butyl 4-[[[2-(diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (590424-04-7)

Guidance literature:

Multi-step reaction with 2 steps

1: various solvent(s) / 0 - 20 °C

2: 77 percent / H₂ / Pd/C / acetic acid / 7 h / 65 °C / 2327.17 Torr

With hydrogen; palladium on activated charcoal; In acetic acid; 2: Knorr pyrrole reaction;

DOI:10.1021/jo034304q

upstream raw materials:

t-butyl 2-hydroxyimino-3-oxobutanoate

N-[2-(diethylamino)ethyl]-3-oxobutanamide

tert-butyl acetoacetate

N,N-diethylethylenediamine

Downstream raw materials:

sunitinib

sunitinib malate

N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

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