(2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate

C11H17NO4 — CID 68593357

IUPAC(2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate
SMILESCC(=O)OC1C2CCN(CC2)C1OC(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)15-10-9-3-5-12(6-4-9)11(10)16-8(2)14/h9-11H,3-6H2,1-2H3
InChIKeyAHCAPCYJOQEWGO-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.53
Rot. Bonds2

About (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate

(2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate (PubChem CID 68593357) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate
PubChem CID68593357
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate
SMILESCC(=O)OC1C2CCN(CC2)C1OC(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)15-10-9-3-5-12(6-4-9)11(10)16-8(2)14/h9-11H,3-6H2,1-2H3
InChIKeyAHCAPCYJOQEWGO-UHFFFAOYSA-N
XLogP0.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate?
The IUPAC name of (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate (CID 68593357) is (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate.
What is the SMILES notation for (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate?
The canonical SMILES for (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate is CC(=O)OC1C2CCN(CC2)C1OC(C)=O.
What is the InChIKey of (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate?
The InChIKey is AHCAPCYJOQEWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(13)15-10-9-3-5-12(6-4-9)11(10)16-8(2)14/h9-11H,3-6H2,1-2H3.
What are the key properties of (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate?
(2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate has a molecular weight of 227.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-1-azabicyclo[2.2.2]octan-3-yl) acetate is sourced from PubChem (CID 68593357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).