2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid

C8H9NO4 — CID 58278577

IUPAC2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
SMILESCCOC(=O)C1=NC=C(C(=O)O)C1
InChIInChI=1S/C8H9NO4/c1-2-13-8(12)6-3-5(4-9-6)7(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyORLIETBPZMKPED-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.36
Rot. Bonds3

About 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid

2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid (PubChem CID 58278577) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
PubChem CID58278577
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
SMILESCCOC(=O)C1=NC=C(C(=O)O)C1
InChIInChI=1S/C8H9NO4/c1-2-13-8(12)6-3-5(4-9-6)7(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyORLIETBPZMKPED-UHFFFAOYSA-N
XLogP0.36
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
ethyl 5-phenyl-4H-pyrazole-3-carboxylate
CID 45069301
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353
ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate
CID 97050355
ethyl 4H-triazole-5-carboxylate
CID 97300974
ethyl 4H-indeno[1,2-b]pyridine-3-carboxylate
CID 141103661
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid (CID 58278577) is 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid is CCOC(=O)C1=NC=C(C(=O)O)C1.
What is the InChIKey of 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid?
The InChIKey is ORLIETBPZMKPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-13-8(12)6-3-5(4-9-6)7(10)11/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid?
2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 58278577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).