4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid

C8H9NO6 — CID 70525741

IUPAC4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C8H9NO6/c10-5-3-4(8(14)9-5)15-7(13)2-1-6(11)12/h4H,1-3H2,(H,11,12)(H,9,10,14)
InChIKeyJBZUBSSRJUURQT-UHFFFAOYSA-N
MW215.16 g/mol
LogP-1.19
Rot. Bonds4

About 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid

4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid (PubChem CID 70525741) has the molecular formula C8H9NO6 and a molecular weight of 215.16 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid
PubChem CID70525741
Molecular FormulaC8H9NO6
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C8H9NO6/c10-5-3-4(8(14)9-5)15-7(13)2-1-6(11)12/h4H,1-3H2,(H,11,12)(H,9,10,14)
InChIKeyJBZUBSSRJUURQT-UHFFFAOYSA-N
XLogP-1.19
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-3-yl) propanoate;propanoyl chloride
CID 88721873
(2,5-dioxopyrrolidin-3-yl) 2-acetamidoacetate
CID 21276654
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
(2,5-dioxopyrrolidin-3-yl) prop-2-enyl carbonate
CID 68668735
(2,5-dioxopyrrolidin-3-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22041739
(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
CID 170984053
3-hydroperoxypyrrolidine-2,5-dione
CID 141263831
(2,5-dioxopyrrolidin-3-yl) pent-2-enoate
CID 139903070
3-(2-carboxyethoxy)propanoic acid;3-hydroxypyrrolidine-2,5-dione
CID 162174000
(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate
CID 67794422
(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate
CID 67199404

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid (CID 70525741) is 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid is O=C(O)CCC(=O)OC1CC(=O)NC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid?
The InChIKey is JBZUBSSRJUURQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6/c10-5-3-4(8(14)9-5)15-7(13)2-1-6(11)12/h4H,1-3H2,(H,11,12)(H,9,10,14).
What are the key properties of 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid?
4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid has a molecular weight of 215.16 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 70525741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).