2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one

C12H19NO3 — CID 11622703

IUPAC2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one
SMILESCC1(C)OCC2(CO1)C(=O)C1CCN2CC1
InChIInChI=1S/C12H19NO3/c1-11(2)15-7-12(8-16-11)10(14)9-3-5-13(12)6-4-9/h9H,3-8H2,1-2H3
InChIKeyMMWLAMGMZATNGN-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.80
Rot. Bonds

About 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one

2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one (PubChem CID 11622703) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one.

Molecular Properties

Compound Name2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one
PubChem CID11622703
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one
SMILESCC1(C)OCC2(CO1)C(=O)C1CCN2CC1
InChIInChI=1S/C12H19NO3/c1-11(2)15-7-12(8-16-11)10(14)9-3-5-13(12)6-4-9/h9H,3-8H2,1-2H3
InChIKeyMMWLAMGMZATNGN-UHFFFAOYSA-N
XLogP0.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one?
The IUPAC name of 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one (CID 11622703) is 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one.
What is the SMILES notation for 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one?
The canonical SMILES for 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one is CC1(C)OCC2(CO1)C(=O)C1CCN2CC1.
What is the InChIKey of 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one?
The InChIKey is MMWLAMGMZATNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2)15-7-12(8-16-11)10(14)9-3-5-13(12)6-4-9/h9H,3-8H2,1-2H3.
What are the key properties of 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one?
2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one has a molecular weight of 225.29 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one is sourced from PubChem (CID 11622703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).