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

C14H21F2NO4 — CID 165145423

IUPAC[5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCOCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2(F)F
InChIInChI=1S/C14H21F2NO4/c1-9(2)12(19)21-8-13(7-20-3)11(18)10-4-5-17(13)6-14(10,15)16/h9-10H,4-8H2,1-3H3
InChIKeyWKQROJXEBIRYAK-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.11
Rot. Bonds5

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

[5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (PubChem CID 165145423) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
PubChem CID165145423
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name[5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCOCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2(F)F
InChIInChI=1S/C14H21F2NO4/c1-9(2)12(19)21-8-13(7-20-3)11(18)10-4-5-17(13)6-14(10,15)16/h9-10H,4-8H2,1-3H3
InChIKeyWKQROJXEBIRYAK-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (CID 165145423) is [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is COCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2(F)F.
What is the InChIKey of [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The InChIKey is WKQROJXEBIRYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-9(2)12(19)21-8-13(7-20-3)11(18)10-4-5-17(13)6-14(10,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
[5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate has a molecular weight of 305.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 165145423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).