4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid

C11H15NO4 — CID 614455

IUPAC4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid
SMILESCCOC(=O)c1c(C)c(C(=O)O)n(C)c1C
InChIInChI=1S/C11H15NO4/c1-5-16-11(15)8-6(2)9(10(13)14)12(4)7(8)3/h5H2,1-4H3,(H,13,14)
InChIKeyFEHGVRUTBUQIRT-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.52
Rot. Bonds3

About 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid

4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid (PubChem CID 614455) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid
PubChem CID614455
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid
SMILESCCOC(=O)c1c(C)c(C(=O)O)n(C)c1C
InChIInChI=1S/C11H15NO4/c1-5-16-11(15)8-6(2)9(10(13)14)12(4)7(8)3/h5H2,1-4H3,(H,13,14)
InChIKeyFEHGVRUTBUQIRT-UHFFFAOYSA-N
XLogP1.52
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid (CID 614455) is 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid is CCOC(=O)c1c(C)c(C(=O)O)n(C)c1C.
What is the InChIKey of 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
The InChIKey is FEHGVRUTBUQIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-16-11(15)8-6(2)9(10(13)14)12(4)7(8)3/h5H2,1-4H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1,3,5-trimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 614455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).