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

C17H27F2NO4 — CID 165145317

IUPAC[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCOCC1(COC(=O)C(C)(C)C)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C17H27F2NO4/c1-6-23-10-16(11-24-13(22)14(2,3)4)12(21)15(5)7-8-20(16)9-17(15,18)19/h6-11H2,1-5H3
InChIKeyVBTIXEOOBJJKIO-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.28
Rot. Bonds5

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

[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 165145317) has the molecular formula C17H27F2NO4 and a molecular weight of 347.40 g/mol. Its IUPAC name is [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID165145317
Molecular FormulaC17H27F2NO4
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC Name[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCOCC1(COC(=O)C(C)(C)C)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C17H27F2NO4/c1-6-23-10-16(11-24-13(22)14(2,3)4)12(21)15(5)7-8-20(16)9-17(15,18)19/h6-11H2,1-5H3
InChIKeyVBTIXEOOBJJKIO-UHFFFAOYSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.28
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 2,2-dimethylpropanoate with MolForge

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Related Compounds

(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-acetate
CID 11448586
2-(Hydroxymethyl)-2-(methoxymethyl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-azabicyclo[2.2.2]octan-3-one
CID 165145279
[5,5-Difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 165145280
[2-(Ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
CID 165145289
5,5-Difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 165145310
[2-(Ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 165145323
5,5-Difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 165145334
2-(Hydroxymethyl)-2-(methoxymethyl)-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 165145347
Ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 165145352
2-(Ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 165145359
5,5,8,8-Tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 165145396
2-(Cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 165145409

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 2,2-dimethylpropanoate?
The IUPAC name of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate (CID 165145317) is [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate is CCOCC1(COC(=O)C(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 2,2-dimethylpropanoate?
The InChIKey is VBTIXEOOBJJKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO4/c1-6-23-10-16(11-24-13(22)14(2,3)4)12(21)15(5)7-8-20(16)9-17(15,18)19/h6-11H2,1-5H3.
What are the key properties of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate?
[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 347.40 g/mol, XLogP of 2.28, 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 2,2-dimethylpropanoate is sourced from PubChem (CID 165145317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).