[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate

C16H28NO2+ — CID 928184

IUPAC[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC[C@@H]1[C@@H]([N+]1(C)CCCCC1)CC2
InChIInChI=1S/C16H28NO2/c1-12(18)19-16-13-6-8-14(16)15(9-7-13)17(2)10-4-3-5-11-17/h13-16H,3-11H2,1-2H3/q+1/t13-,14+,15-,16+/m0/s1
InChIKeyWLZIRSCGQBPXHK-XUWVNRHRSA-N
MW266.40 g/mol
LogP2.74
Rot. Bonds2

About [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate

[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate (PubChem CID 928184) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate
PubChem CID928184
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC[C@@H]1[C@@H]([N+]1(C)CCCCC1)CC2
InChIInChI=1S/C16H28NO2/c1-12(18)19-16-13-6-8-14(16)15(9-7-13)17(2)10-4-3-5-11-17/h13-16H,3-11H2,1-2H3/q+1/t13-,14+,15-,16+/m0/s1
InChIKeyWLZIRSCGQBPXHK-XUWVNRHRSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate?
The IUPAC name of [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate (CID 928184) is [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate.
What is the SMILES notation for [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate?
The canonical SMILES for [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate is CC(=O)O[C@@H]1[C@H]2CC[C@@H]1[C@@H]([N+]1(C)CCCCC1)CC2.
What is the InChIKey of [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate?
The InChIKey is WLZIRSCGQBPXHK-XUWVNRHRSA-N. The full InChI is InChI=1S/C16H28NO2/c1-12(18)19-16-13-6-8-14(16)15(9-7-13)17(2)10-4-3-5-11-17/h13-16H,3-11H2,1-2H3/q+1/t13-,14+,15-,16+/m0/s1.
What are the key properties of [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate?
[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate has a molecular weight of 266.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate is sourced from PubChem (CID 928184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).