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

C17H27F2NO4 — CID 168863472

IUPAC[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate
SMILESCCOCC1(COC(=O)CC(C)C)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C17H27F2NO4/c1-5-23-10-16(11-24-13(21)8-12(2)3)14(22)15(4)6-7-20(16)9-17(15,18)19/h12H,5-11H2,1-4H3
InChIKeyBZUXQKHCHKODJT-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.28
Rot. Bonds7

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

[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate (PubChem CID 168863472) 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 3-methylbutanoate.

Molecular Properties

Compound Name[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate
PubChem CID168863472
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 3-methylbutanoate
SMILESCCOCC1(COC(=O)CC(C)C)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C17H27F2NO4/c1-5-23-10-16(11-24-13(21)8-12(2)3)14(22)15(4)6-7-20(16)9-17(15,18)19/h12H,5-11H2,1-4H3
InChIKeyBZUXQKHCHKODJT-UHFFFAOYSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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 3-methylbutanoate with MolForge

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Related Compounds

CID 11448586
CID 11448586
CID 165145280
CID 165145280
CID 165145289
CID 165145289
CID 165145309
CID 165145309
CID 165145310
CID 165145310
CID 165145317
CID 165145317
CID 165145323
CID 165145323
CID 165145334
CID 165145334
CID 165145347
CID 165145347
CID 165145352
CID 165145352
CID 165145359
CID 165145359
CID 165145423
CID 165145423

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 3-methylbutanoate?
The IUPAC name of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate (CID 168863472) is [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate is CCOCC1(COC(=O)CC(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 3-methylbutanoate?
The InChIKey is BZUXQKHCHKODJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO4/c1-5-23-10-16(11-24-13(21)8-12(2)3)14(22)15(4)6-7-20(16)9-17(15,18)19/h12H,5-11H2,1-4H3.
What are the key properties of [2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate?
[2-(ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate has a molecular weight of 347.40 g/mol, XLogP of 2.28, 7 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 3-methylbutanoate is sourced from PubChem (CID 168863472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).