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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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
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-tert-butyl 4-ethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 9965947
4-(isopropoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 2456577
4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 224709
DM-Ppp
CID 44431042
1H-Pyrrole-2,4-dicarboxylic acid, 3-ethyl-5-formyl-, diethyl ester
CID 11687610
3,5-dimethyl PPP
CID 11722867
4-Ethyl 2-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 614081

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).