ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C15H23F3N2O3 — CID 143515167

IUPACethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCC.CCOC(=O)c1[nH]c(CC)c(CC(=O)NC)c1C(F)(F)F
InChIInChI=1S/C13H17F3N2O3.C2H6/c1-4-8-7(6-9(19)17-3)10(13(14,15)16)11(18-8)12(20)21-5-2;1-2/h18H,4-6H2,1-3H3,(H,17,19);1-2H3
InChIKeyBRUNSZVUSGEMGO-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.09
Rot. Bonds5

About ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 143515167) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID143515167
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nameethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCC.CCOC(=O)c1[nH]c(CC)c(CC(=O)NC)c1C(F)(F)F
InChIInChI=1S/C13H17F3N2O3.C2H6/c1-4-8-7(6-9(19)17-3)10(13(14,15)16)11(18-8)12(20)21-5-2;1-2/h18H,4-6H2,1-3H3,(H,17,19);1-2H3
InChIKeyBRUNSZVUSGEMGO-UHFFFAOYSA-N
XLogP3.09
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143804811
4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143507052
ethyl 5-[5-[3,4-diethyl-5-(3,4,5-triethyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23591114
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 174568394
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
ethyl 5-[[5-ethoxycarbonyl-3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 10812740
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486
CID 171535763
CID 171535763
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 143515167) is ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CC.CCOC(=O)c1[nH]c(CC)c(CC(=O)NC)c1C(F)(F)F.
What is the InChIKey of ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is BRUNSZVUSGEMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3.C2H6/c1-4-8-7(6-9(19)17-3)10(13(14,15)16)11(18-8)12(20)21-5-2;1-2/h18H,4-6H2,1-3H3,(H,17,19);1-2H3.
What are the key properties of ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 143515167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).