diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate

C13H17NO5 — CID 11687610

IUPACdiethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1CC
InChIInChI=1S/C13H17NO5/c1-4-8-10(12(16)18-5-2)9(7-15)14-11(8)13(17)19-6-3/h7,14H,4-6H2,1-3H3
InChIKeyYSDNTJBORIAYFL-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.74
Rot. Bonds6

About diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate

diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 11687610) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID11687610
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namediethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1CC
InChIInChI=1S/C13H17NO5/c1-4-8-10(12(16)18-5-2)9(7-15)14-11(8)13(17)19-6-3/h7,14H,4-6H2,1-3H3
InChIKeyYSDNTJBORIAYFL-UHFFFAOYSA-N
XLogP1.74
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480

Frequently Asked Questions

What is the IUPAC name of diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate (CID 11687610) is diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1CC.
What is the InChIKey of diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is YSDNTJBORIAYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-4-8-10(12(16)18-5-2)9(7-15)14-11(8)13(17)19-6-3/h7,14H,4-6H2,1-3H3.
What are the key properties of diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 11687610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).