ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate

C14H19NO5 — CID 11346538

IUPACethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(C=O)c1C
InChIInChI=1S/C14H19NO5/c1-4-19-12(17)7-6-10-9(3)11(8-16)15-13(10)14(18)20-5-2/h8,15H,4-7H2,1-3H3
InChIKeyRIRUOTVJPURMME-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.81
Rot. Bonds7

About ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate

ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 11346538) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID11346538
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(C=O)c1C
InChIInChI=1S/C14H19NO5/c1-4-19-12(17)7-6-10-9(3)11(8-16)15-13(10)14(18)20-5-2/h8,15H,4-7H2,1-3H3
InChIKeyRIRUOTVJPURMME-UHFFFAOYSA-N
XLogP1.81
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate (CID 11346538) is ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)[nH]c(C=O)c1C.
What is the InChIKey of ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is RIRUOTVJPURMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-19-12(17)7-6-10-9(3)11(8-16)15-13(10)14(18)20-5-2/h8,15H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11346538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).