ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate

C12H19NO2 — CID 590710

IUPACethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CC)c1CC
InChIInChI=1S/C12H19NO2/c1-5-9-8(4)13-11(10(9)6-2)12(14)15-7-3/h13H,5-7H2,1-4H3
InChIKeyYXAABSBFWADBRO-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.62
Rot. Bonds4

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

ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 590710) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID590710
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CC)c1CC
InChIInChI=1S/C12H19NO2/c1-5-9-8(4)13-11(10(9)6-2)12(14)15-7-3/h13H,5-7H2,1-4H3
InChIKeyYXAABSBFWADBRO-UHFFFAOYSA-N
XLogP2.62
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate (CID 590710) is ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CC)c1CC.
What is the InChIKey of ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is YXAABSBFWADBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-9-8(4)13-11(10(9)6-2)12(14)15-7-3/h13H,5-7H2,1-4H3.
What are the key properties of ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 590710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).