[2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate

C13H19NO5 — CID 11448586

IUPAC[2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)C(=O)C2CCN1CC2
InChIInChI=1S/C13H19NO5/c1-9(15)18-7-13(8-19-10(2)16)12(17)11-3-5-14(13)6-4-11/h11H,3-8H2,1-2H3
InChIKeyATYBZGWNUVDWSU-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.15
Rot. Bonds4

About [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate

[2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate (PubChem CID 11448586) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
PubChem CID11448586
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name[2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)C(=O)C2CCN1CC2
InChIInChI=1S/C13H19NO5/c1-9(15)18-7-13(8-19-10(2)16)12(17)11-3-5-14(13)6-4-11/h11H,3-8H2,1-2H3
InChIKeyATYBZGWNUVDWSU-UHFFFAOYSA-N
XLogP0.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate (CID 11448586) is [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
The InChIKey is ATYBZGWNUVDWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-9(15)18-7-13(8-19-10(2)16)12(17)11-3-5-14(13)6-4-11/h11H,3-8H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
[2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate has a molecular weight of 269.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate is sourced from PubChem (CID 11448586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).