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

C16H25F2NO4 — CID 165145280

IUPAC[5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)OCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2(F)F
InChIInChI=1S/C16H25F2NO4/c1-10(2)14(21)23-9-15(8-22-11(3)4)13(20)12-5-6-19(15)7-16(12,17)18/h10-12H,5-9H2,1-4H3
InChIKeyFHGQLLFGWZKQOY-UHFFFAOYSA-N
MW333.38 g/mol
LogP1.89
Rot. Bonds6

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

[5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (PubChem CID 165145280) has the molecular formula C16H25F2NO4 and a molecular weight of 333.38 g/mol. Its IUPAC name is [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
PubChem CID165145280
Molecular FormulaC16H25F2NO4
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Name[5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)OCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2(F)F
InChIInChI=1S/C16H25F2NO4/c1-10(2)14(21)23-9-15(8-22-11(3)4)13(20)12-5-6-19(15)7-16(12,17)18/h10-12H,5-9H2,1-4H3
InChIKeyFHGQLLFGWZKQOY-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

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Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (CID 165145280) is [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is CC(C)OCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2(F)F.
What is the InChIKey of [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The InChIKey is FHGQLLFGWZKQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO4/c1-10(2)14(21)23-9-15(8-22-11(3)4)13(20)12-5-6-19(15)7-16(12,17)18/h10-12H,5-9H2,1-4H3.
What are the key properties of [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
[5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-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 [5,5-difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 165145280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).