2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione

C12H15NO5 — CID 44552538

IUPAC2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1CCC(=O)N1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H15NO5/c1-7-4-5-9(14)13(7)6-8-10(15)17-12(2,3)18-11(8)16/h6-7H,4-5H2,1-3H3
InChIKeyIQVKQZFOVANYAG-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.72
Rot. Bonds1

About 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 44552538) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID44552538
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1CCC(=O)N1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H15NO5/c1-7-4-5-9(14)13(7)6-8-10(15)17-12(2,3)18-11(8)16/h6-7H,4-5H2,1-3H3
InChIKeyIQVKQZFOVANYAG-UHFFFAOYSA-N
XLogP0.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione (CID 44552538) is 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione is CC1CCC(=O)N1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is IQVKQZFOVANYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7-4-5-9(14)13(7)6-8-10(15)17-12(2,3)18-11(8)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 253.25 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methyl-5-oxopyrrolidin-1-yl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 44552538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).