diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate

C12H17NO4 — CID 121015698

IUPACdiethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(CC)c1C(=O)OCC
InChIInChI=1S/C12H17NO4/c1-4-9-10(12(15)17-6-3)8(7-13-9)11(14)16-5-2/h7,13H,4-6H2,1-3H3
InChIKeyJRBHCWLZZCUGAX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.93
Rot. Bonds5

About diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate

diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate (PubChem CID 121015698) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
PubChem CID121015698
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namediethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(CC)c1C(=O)OCC
InChIInChI=1S/C12H17NO4/c1-4-9-10(12(15)17-6-3)8(7-13-9)11(14)16-5-2/h7,13H,4-6H2,1-3H3
InChIKeyJRBHCWLZZCUGAX-UHFFFAOYSA-N
XLogP1.93
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethyl-4-methyl-1H-pyrrole-3-carboxylate;molecular hydrogen
CID 171658230
ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate
CID 132992464
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
CID 44718470
ethyl 2-ethyl-5-methoxy-1H-pyrrole-3-carboxylate
CID 86257631
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
ethyl 5-fluoro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 57360922
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 136759288
ethyl 2-[3-[2-(ethylamino)ethylamino]propyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 59250055

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate (CID 121015698) is diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate is CCOC(=O)c1c[nH]c(CC)c1C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is JRBHCWLZZCUGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-9-10(12(15)17-6-3)8(7-13-9)11(14)16-5-2/h7,13H,4-6H2,1-3H3.
What are the key properties of diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate?
diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 121015698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).