4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid

C11H15NO6 — CID 54690070

IUPAC4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESCCOC(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1
InChIInChI=1S/C11H15NO6/c1-2-18-11(17)7-6-12(10(16)9(7)15)5-3-4-8(13)14/h15H,2-6H2,1H3,(H,13,14)
InChIKeyUVTOETYQDXNTEL-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.07
Rot. Bonds6

About 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid

4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid (PubChem CID 54690070) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
PubChem CID54690070
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESCCOC(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1
InChIInChI=1S/C11H15NO6/c1-2-18-11(17)7-6-12(10(16)9(7)15)5-3-4-8(13)14/h15H,2-6H2,1H3,(H,13,14)
InChIKeyUVTOETYQDXNTEL-UHFFFAOYSA-N
XLogP0.07
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 102340354
ethyl 4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 142565074
ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737686
ethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737684
butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102069551
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691762
ethyl 1-ethyl-4-methoxy-5-oxo-2H-pyrrole-3-carboxylate
CID 39733378
5-(4-ethyl-2,5-dioxopiperazin-1-yl)pentanoic acid
CID 79936678
ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 11172172
ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 39354218
tert-butyl (3R)-3-[(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]morpholine-4-carboxylate
CID 142564805

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid (CID 54690070) is 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid is CCOC(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1.
What is the InChIKey of 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The InChIKey is UVTOETYQDXNTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-2-18-11(17)7-6-12(10(16)9(7)15)5-3-4-8(13)14/h15H,2-6H2,1H3,(H,13,14).
What are the key properties of 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid?
4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid has a molecular weight of 257.24 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid is sourced from PubChem (CID 54690070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).