4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

C14H19NO6 — CID 614081

IUPAC4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OC)c1CCC(=O)OC
InChIInChI=1S/C14H19NO6/c1-5-21-13(17)11-8(2)15-12(14(18)20-4)9(11)6-7-10(16)19-3/h15H,5-7H2,1-4H3
InChIKeyRMOBLQOVTXFVMH-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.39
Rot. Bonds6

About 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 614081) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID614081
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OC)c1CCC(=O)OC
InChIInChI=1S/C14H19NO6/c1-5-21-13(17)11-8(2)15-12(14(18)20-4)9(11)6-7-10(16)19-3/h15H,5-7H2,1-4H3
InChIKeyRMOBLQOVTXFVMH-UHFFFAOYSA-N
XLogP1.39
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate (CID 614081) is 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OC)c1CCC(=O)OC.
What is the InChIKey of 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RMOBLQOVTXFVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-5-21-13(17)11-8(2)15-12(14(18)20-4)9(11)6-7-10(16)19-3/h15H,5-7H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 614081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).