diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate

C12H17NO4 — CID 121015696

IUPACdiethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c(CC)[nH]1
InChIInChI=1S/C12H17NO4/c1-4-9-8(11(14)16-5-2)7-10(13-9)12(15)17-6-3/h7,13H,4-6H2,1-3H3
InChIKeyVWPVRNBDXKSXQA-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.93
Rot. Bonds5

About diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 121015696) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID121015696
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namediethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c(CC)[nH]1
InChIInChI=1S/C12H17NO4/c1-4-9-8(11(14)16-5-2)7-10(13-9)12(15)17-6-3/h7,13H,4-6H2,1-3H3
InChIKeyVWPVRNBDXKSXQA-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-5-methoxy-1H-pyrrole-3-carboxylate
CID 86257631
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
ethyl 5-anilino-2-ethyl-1H-pyrrole-3-carboxylate
CID 86228816
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
2-ethyl-5-methyl-1H-pyrrole-3-carboxamide
CID 123329321
ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 23265960
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
CID 121015698
ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
CID 45378502

Frequently Asked Questions

What is the IUPAC name of diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate (CID 121015696) is diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c(CC)[nH]1.
What is the InChIKey of diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VWPVRNBDXKSXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-9-8(11(14)16-5-2)7-10(13-9)12(15)17-6-3/h7,13H,4-6H2,1-3H3.
What are the key properties of diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-ethyl-1H-pyrrole-2,4-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 5-ethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 121015696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).