3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid

C13H11NO7 — CID 3018786

IUPAC3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)ON1C(=O)CCC1=O)c1ccc(O)cc1
InChIInChI=1S/C13H11NO7/c15-8-3-1-7(2-4-8)11(12(18)19)13(20)21-14-9(16)5-6-10(14)17/h1-4,11,15H,5-6H2,(H,18,19)
InChIKeyYURJEDJHWHEGRT-UHFFFAOYSA-N
MW293.23 g/mol
LogP0.17
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid

3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid (PubChem CID 3018786) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
PubChem CID3018786
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)ON1C(=O)CCC1=O)c1ccc(O)cc1
InChIInChI=1S/C13H11NO7/c15-8-3-1-7(2-4-8)11(12(18)19)13(20)21-14-9(16)5-6-10(14)17/h1-4,11,15H,5-6H2,(H,18,19)
InChIKeyYURJEDJHWHEGRT-UHFFFAOYSA-N
XLogP0.17
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-Succinimidyl 3-(4-hydroxyphenyl)propionate
CID 99557
Bolton-hunter reagent
CID 123813
Trans-1-hydroxy-3-(4-hydroxyphenyl)-4-isobutylpyrrolidine-2,5-dione
CID 25067896
(3R,4S)-1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione
CID 67049082
4-Methoxybenzyl (((2,5-dioxo-1-pyrrolidinyl)oxy)carbonyl)(4-hydroxyphenyl)acetate
CID 16205325
N-Succinimidyl 3-(3-hydroxy-5-iodophenyl)propionate
CID 127077
2,5-Dioxopyrrolidin-1-yl 2-(4-((fluorosulfonyl)oxy)phenyl)acetate
CID 165111718
N-hydroxysuccinimidyl 3-(4'-hydroxy-(3',5'-125I)-diiodophenyl)propionate
CID 191550
3-(4-Hydroxyphenyl)pyrrolidine-2,5-dione
CID 16731966
(2,5-Dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 12850103
(2,5-Dioxopyrrolidin-1-yl) 5-(2,4-difluorophenyl)-2-hydroxybenzoate
CID 139519532
1-[(3-{4-Hydroxy-3,5-bis[(125i)iodo]phenyl}propanoyl)oxy]pyrrolidine-2,5-dione
CID 644204

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid (CID 3018786) is 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid is O=C(O)C(C(=O)ON1C(=O)CCC1=O)c1ccc(O)cc1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
The InChIKey is YURJEDJHWHEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO7/c15-8-3-1-7(2-4-8)11(12(18)19)13(20)21-14-9(16)5-6-10(14)17/h1-4,11,15H,5-6H2,(H,18,19).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid has a molecular weight of 293.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)oxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 3018786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).