3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid

C11H11N3O4 — CID 153020300

IUPAC3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid
SMILESO=C(O)CCC1(c2ncccn2)NC(=O)CC1=O
InChIInChI=1S/C11H11N3O4/c15-7-6-8(16)14-11(7,3-2-9(17)18)10-12-4-1-5-13-10/h1,4-5H,2-3,6H2,(H,14,16)(H,17,18)
InChIKeyVBUJZYYTJCBYHK-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.37
Rot. Bonds4

About 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid

3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid (PubChem CID 153020300) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid
PubChem CID153020300
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid
SMILESO=C(O)CCC1(c2ncccn2)NC(=O)CC1=O
InChIInChI=1S/C11H11N3O4/c15-7-6-8(16)14-11(7,3-2-9(17)18)10-12-4-1-5-13-10/h1,4-5H,2-3,6H2,(H,14,16)(H,17,18)
InChIKeyVBUJZYYTJCBYHK-UHFFFAOYSA-N
XLogP-0.37
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid?
The IUPAC name of 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid (CID 153020300) is 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid is O=C(O)CCC1(c2ncccn2)NC(=O)CC1=O.
What is the InChIKey of 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid?
The InChIKey is VBUJZYYTJCBYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-7-6-8(16)14-11(7,3-2-9(17)18)10-12-4-1-5-13-10/h1,4-5H,2-3,6H2,(H,14,16)(H,17,18).
What are the key properties of 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid?
3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid has a molecular weight of 249.23 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2-pyrimidin-2-ylpyrrolidin-2-yl)propanoic acid is sourced from PubChem (CID 153020300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).