5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H13FO5 — CID 178127130

IUPAC5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)C23CC(F)(C2)C3)C(=O)O1
InChIInChI=1S/C12H13FO5/c1-10(2)17-8(15)6(9(16)18-10)7(14)11-3-12(13,4-11)5-11/h6H,3-5H2,1-2H3
InChIKeyDOKGBIVNYMDRSL-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.90
Rot. Bonds2

About 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 178127130) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID178127130
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Name5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)C23CC(F)(C2)C3)C(=O)O1
InChIInChI=1S/C12H13FO5/c1-10(2)17-8(15)6(9(16)18-10)7(14)11-3-12(13,4-11)5-11/h6H,3-5H2,1-2H3
InChIKeyDOKGBIVNYMDRSL-UHFFFAOYSA-N
XLogP0.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione 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 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 178127130) is 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)C23CC(F)(C2)C3)C(=O)O1.
What is the InChIKey of 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DOKGBIVNYMDRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-10(2)17-8(15)6(9(16)18-10)7(14)11-3-12(13,4-11)5-11/h6H,3-5H2,1-2H3.
What are the key properties of 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 256.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 178127130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).