1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione

C11H15NO3 — CID 20647193

IUPAC1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione
SMILESC=CCC(=O)C1CCCN1C(=O)C(C)=O
InChIInChI=1S/C11H15NO3/c1-3-5-10(14)9-6-4-7-12(9)11(15)8(2)13/h3,9H,1,4-7H2,2H3
InChIKeyCERSENVSUJMZIH-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.71
Rot. Bonds4

About 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione

1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione (PubChem CID 20647193) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione
PubChem CID20647193
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione
SMILESC=CCC(=O)C1CCCN1C(=O)C(C)=O
InChIInChI=1S/C11H15NO3/c1-3-5-10(14)9-6-4-7-12(9)11(15)8(2)13/h3,9H,1,4-7H2,2H3
InChIKeyCERSENVSUJMZIH-UHFFFAOYSA-N
XLogP0.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione?
The IUPAC name of 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione (CID 20647193) is 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione.
What is the SMILES notation for 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione?
The canonical SMILES for 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione is C=CCC(=O)C1CCCN1C(=O)C(C)=O.
What is the InChIKey of 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione?
The InChIKey is CERSENVSUJMZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-5-10(14)9-6-4-7-12(9)11(15)8(2)13/h3,9H,1,4-7H2,2H3.
What are the key properties of 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione?
1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione has a molecular weight of 209.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-enoylpyrrolidin-1-yl)propane-1,2-dione is sourced from PubChem (CID 20647193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).