3-(2,5-dioxopyrrolidin-3-yl)propanoic acid

C7H9NO4 — CID 90067696

IUPAC3-(2,5-dioxopyrrolidin-3-yl)propanoic acid
SMILESO=C(O)CCC1CC(=O)NC1=O
InChIInChI=1S/C7H9NO4/c9-5-3-4(7(12)8-5)1-2-6(10)11/h4H,1-3H2,(H,10,11)(H,8,9,12)
InChIKeyJKGYQCLFLLYKBA-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.49
Rot. Bonds3

About 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid

3-(2,5-dioxopyrrolidin-3-yl)propanoic acid (PubChem CID 90067696) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-3-yl)propanoic acid
PubChem CID90067696
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name3-(2,5-dioxopyrrolidin-3-yl)propanoic acid
SMILESO=C(O)CCC1CC(=O)NC1=O
InChIInChI=1S/C7H9NO4/c9-5-3-4(7(12)8-5)1-2-6(10)11/h4H,1-3H2,(H,10,11)(H,8,9,12)
InChIKeyJKGYQCLFLLYKBA-UHFFFAOYSA-N
XLogP-0.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid (CID 90067696) is 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid is O=C(O)CCC1CC(=O)NC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid?
The InChIKey is JKGYQCLFLLYKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c9-5-3-4(7(12)8-5)1-2-6(10)11/h4H,1-3H2,(H,10,11)(H,8,9,12).
What are the key properties of 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid?
3-(2,5-dioxopyrrolidin-3-yl)propanoic acid has a molecular weight of 171.15 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-3-yl)propanoic acid is sourced from PubChem (CID 90067696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).