3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid

C12H15NO5 — CID 54569391

IUPAC3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
SMILESCCOC(=O)c1c(C)[nH]c(C=O)c1CCC(=O)O
InChIInChI=1S/C12H15NO5/c1-3-18-12(17)11-7(2)13-9(6-14)8(11)4-5-10(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyZWDZDEFDQMUNLD-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.33
Rot. Bonds6

About 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid

3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid (PubChem CID 54569391) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
PubChem CID54569391
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
SMILESCCOC(=O)c1c(C)[nH]c(C=O)c1CCC(=O)O
InChIInChI=1S/C12H15NO5/c1-3-18-12(17)11-7(2)13-9(6-14)8(11)4-5-10(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyZWDZDEFDQMUNLD-UHFFFAOYSA-N
XLogP1.33
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
3-(5-ethoxycarbonyl-2-methyl-1H-pyrrol-3-yl)propanoic acid
CID 44718680
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
CID 87990731
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate
CID 91392607
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid
CID 167448655
3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid
CID 71381872

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid (CID 54569391) is 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid is CCOC(=O)c1c(C)[nH]c(C=O)c1CCC(=O)O.
What is the InChIKey of 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is ZWDZDEFDQMUNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-18-12(17)11-7(2)13-9(6-14)8(11)4-5-10(15)16/h6,13H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid?
3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 54569391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).