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

C14H21F2NO4 — CID 165145289

IUPAC[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
SMILESCCOCC1(COC(C)=O)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C14H21F2NO4/c1-4-20-8-13(9-21-10(2)18)11(19)12(3)5-6-17(13)7-14(12,15)16/h4-9H2,1-3H3
InChIKeyVTNPEFHHQOZEQV-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.25
Rot. Bonds5

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

[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate (PubChem CID 165145289) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
PubChem CID165145289
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
SMILESCCOCC1(COC(C)=O)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C14H21F2NO4/c1-4-20-8-13(9-21-10(2)18)11(19)12(3)5-6-17(13)7-14(12,15)16/h4-9H2,1-3H3
InChIKeyVTNPEFHHQOZEQV-UHFFFAOYSA-N
XLogP1.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 acetate?
The IUPAC name of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate (CID 165145289) is [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate.
What is the SMILES notation for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
The canonical SMILES for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate is CCOCC1(COC(C)=O)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 acetate?
The InChIKey is VTNPEFHHQOZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-4-20-8-13(9-21-10(2)18)11(19)12(3)5-6-17(13)7-14(12,15)16/h4-9H2,1-3H3.
What are the key properties of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate has a molecular weight of 305.32 g/mol, XLogP of 1.25, 5 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 acetate is sourced from PubChem (CID 165145289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).