4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid

C13H17NO6 — CID 10802905

IUPAC4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(C(=O)OCC)n1cccc1
InChIInChI=1S/C13H17NO6/c1-3-19-11(17)13(9-10(15)16,12(18)20-4-2)14-7-5-6-8-14/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyDEWVBKSTHKGAGX-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.78
Rot. Bonds7

About 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid

4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid (PubChem CID 10802905) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid
PubChem CID10802905
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(C(=O)OCC)n1cccc1
InChIInChI=1S/C13H17NO6/c1-3-19-11(17)13(9-10(15)16,12(18)20-4-2)14-7-5-6-8-14/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyDEWVBKSTHKGAGX-UHFFFAOYSA-N
XLogP0.78
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid?
The IUPAC name of 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid (CID 10802905) is 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid?
The canonical SMILES for 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid is CCOC(=O)C(CC(=O)O)(C(=O)OCC)n1cccc1.
What is the InChIKey of 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid?
The InChIKey is DEWVBKSTHKGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-3-19-11(17)13(9-10(15)16,12(18)20-4-2)14-7-5-6-8-14/h5-8H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid?
4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-ethoxycarbonyl-4-oxo-3-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 10802905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).