1-azabicyclo[2.2.2]octan-3-yl acetate

C9H15NO2 — CID 1979

💊View drug profile → aceclidine
IUPAC1-azabicyclo[2.2.2]octan-3-yl acetate
SMILESCC(=O)OC1CN2CCC1CC2
InChIInChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
InChIKeyWRJPSSPFHGNBMG-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds1

About 1-azabicyclo[2.2.2]octan-3-yl acetate

1-azabicyclo[2.2.2]octan-3-yl acetate (PubChem CID 1979) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl acetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl acetate
PubChem CID1979
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl acetate
SMILESCC(=O)OC1CN2CCC1CC2
InChIInChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
InChIKeyWRJPSSPFHGNBMG-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Azabicyclo(2.2.2)octan-3-ol, 3-acetate, hydrochloride (1:1)
CID 170367
(S)-Aceclidine
CID 909982
Aceclidine, (R)-
CID 1273944
(+)-Aceclidine
CID 6954180
(-)-Aceclidine
CID 6979053
Carbonic acid, ethyl 3-quinuclidinyl ester
CID 58321
Quinuclidinium, 3-hydroxy-1-methyl-, iodide, acetate
CID 201718
(3R)-1-azabicyclo[2.2.2]octan-3-yl carbonochloridate hydrochloride
CID 86676896
(3-Acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-methylbutanoate chloride
CID 44362603
N-Methylaceclidine
CID 201719
Borane; quinuclidin-3-yl acetate
CID 6338360
3-Propoxy-1-azabicyclo[2.2.2]octane
CID 14725026

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl acetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl acetate (CID 1979) is 1-azabicyclo[2.2.2]octan-3-yl acetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl acetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl acetate is CC(=O)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl acetate?
The InChIKey is WRJPSSPFHGNBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl acetate?
1-azabicyclo[2.2.2]octan-3-yl acetate has a molecular weight of 169.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl acetate is sourced from PubChem (CID 1979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).