5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

C11H14NO4- — CID 7036230

IUPAC5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)[O-])c(CC)c1C
InChIInChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)/p-1
InChIKeyMKNHWTOENPMOPQ-UHFFFAOYSA-M
MW224.24 g/mol
LogP0.43
Rot. Bonds4

About 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 7036230) has the molecular formula C11H14NO4- and a molecular weight of 224.24 g/mol. Its IUPAC name is 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID7036230
Molecular FormulaC11H14NO4-
Molecular Weight224.24 g/mol
Exact Mass224.09
IUPAC Name5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)[O-])c(CC)c1C
InChIInChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)/p-1
InChIKeyMKNHWTOENPMOPQ-UHFFFAOYSA-M
XLogP0.43
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
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
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
CID 171535763
CID 171535763
ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 139189234
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 559643
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
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
5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 44718909

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (CID 7036230) is 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(=O)[O-])c(CC)c1C.
What is the InChIKey of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is MKNHWTOENPMOPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 224.24 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7036230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).