3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid

C9H13NO4 — CID 130878668

IUPAC3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid
SMILESCC1CC(C)N(C(=O)C(=O)C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-5-3-6(2)10(4-5)8(12)7(11)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeySODDKHVIUTZIDK-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.10
Rot. Bonds2

About 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid

3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid (PubChem CID 130878668) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid
PubChem CID130878668
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid
SMILESCC1CC(C)N(C(=O)C(=O)C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-5-3-6(2)10(4-5)8(12)7(11)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeySODDKHVIUTZIDK-UHFFFAOYSA-N
XLogP-0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid?
The IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid (CID 130878668) is 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid.
What is the SMILES notation for 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid?
The canonical SMILES for 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid is CC1CC(C)N(C(=O)C(=O)C(=O)O)C1.
What is the InChIKey of 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid?
The InChIKey is SODDKHVIUTZIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-3-6(2)10(4-5)8(12)7(11)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid?
3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrrolidin-1-yl)-2,3-dioxopropanoic acid is sourced from PubChem (CID 130878668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).