2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid

C8H11NO4 — CID 58728330

IUPAC2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESCC1CC(=O)N(C(C)C(=O)O)C1=O
InChIInChI=1S/C8H11NO4/c1-4-3-6(10)9(7(4)11)5(2)8(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyQQIDCYIERBMXTC-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.15
Rot. Bonds2

About 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid

2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid (PubChem CID 58728330) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
PubChem CID58728330
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESCC1CC(=O)N(C(C)C(=O)O)C1=O
InChIInChI=1S/C8H11NO4/c1-4-3-6(10)9(7(4)11)5(2)8(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyQQIDCYIERBMXTC-UHFFFAOYSA-N
XLogP-0.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
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 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid (CID 58728330) is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid is CC1CC(=O)N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
The InChIKey is QQIDCYIERBMXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4-3-6(10)9(7(4)11)5(2)8(12)13/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 58728330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).