[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate

C16H25F2NO4 — CID 165145323

IUPAC[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCCOCC1(COC(=O)C(C)C)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C16H25F2NO4/c1-5-22-9-15(10-23-12(20)11(2)3)13(21)14(4)6-7-19(15)8-16(14,17)18/h11H,5-10H2,1-4H3
InChIKeyPJANTKGUDYMJSE-UHFFFAOYSA-N
MW333.38 g/mol
LogP1.89
Rot. Bonds6

About [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate

[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (PubChem CID 165145323) has the molecular formula C16H25F2NO4 and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
PubChem CID165145323
Molecular FormulaC16H25F2NO4
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Name[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCCOCC1(COC(=O)C(C)C)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C16H25F2NO4/c1-5-22-9-15(10-23-12(20)11(2)3)13(21)14(4)6-7-19(15)8-16(14,17)18/h11H,5-10H2,1-4H3
InChIKeyPJANTKGUDYMJSE-UHFFFAOYSA-N
XLogP1.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate 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-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (CID 165145323) is [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is CCOCC1(COC(=O)C(C)C)C(=O)C2(C)CCN1CC2(F)F.
What is the InChIKey of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The InChIKey is PJANTKGUDYMJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO4/c1-5-22-9-15(10-23-12(20)11(2)3)13(21)14(4)6-7-19(15)8-16(14,17)18/h11H,5-10H2,1-4H3.
What are the key properties of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate has a molecular weight of 333.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 165145323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).