2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione

C12H17NO4 — CID 14024772

IUPAC2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CN2CCCCC2)C(=O)O1
InChIInChI=1S/C12H17NO4/c1-12(2)16-10(14)9(11(15)17-12)8-13-6-4-3-5-7-13/h8H,3-7H2,1-2H3
InChIKeyUIDFWKOMXXMIOE-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.19
Rot. Bonds1

About 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione (PubChem CID 14024772) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione
PubChem CID14024772
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CN2CCCCC2)C(=O)O1
InChIInChI=1S/C12H17NO4/c1-12(2)16-10(14)9(11(15)17-12)8-13-6-4-3-5-7-13/h8H,3-7H2,1-2H3
InChIKeyUIDFWKOMXXMIOE-UHFFFAOYSA-N
XLogP1.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.19
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-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione (CID 14024772) is 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CN2CCCCC2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is UIDFWKOMXXMIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2)16-10(14)9(11(15)17-12)8-13-6-4-3-5-7-13/h8H,3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 239.27 g/mol, XLogP of 1.19, 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-(piperidin-1-ylmethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14024772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).