[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate

C16H28NO2+ — CID 11872182

IUPAC[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)O[C@H]1[C@H]2CCC[C@@H]1[C@@H]([NH+]1CCCCC1)CC2
InChIInChI=1S/C16H27NO2/c1-12(18)19-16-13-6-5-7-14(16)15(9-8-13)17-10-3-2-4-11-17/h13-16H,2-11H2,1H3/p+1/t13-,14+,15-,16-/m0/s1
InChIKeyKSJDJOYKEJTGAN-FZKCQIBNSA-O
MW266.40 g/mol
LogP1.57
Rot. Bonds2

About [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate

[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate (PubChem CID 11872182) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
PubChem CID11872182
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)O[C@H]1[C@H]2CCC[C@@H]1[C@@H]([NH+]1CCCCC1)CC2
InChIInChI=1S/C16H27NO2/c1-12(18)19-16-13-6-5-7-14(16)15(9-8-13)17-10-3-2-4-11-17/h13-16H,2-11H2,1H3/p+1/t13-,14+,15-,16-/m0/s1
InChIKeyKSJDJOYKEJTGAN-FZKCQIBNSA-O
XLogP1.57
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
The IUPAC name of [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate (CID 11872182) is [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate.
What is the SMILES notation for [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
The canonical SMILES for [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate is CC(=O)O[C@H]1[C@H]2CCC[C@@H]1[C@@H]([NH+]1CCCCC1)CC2.
What is the InChIKey of [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
The InChIKey is KSJDJOYKEJTGAN-FZKCQIBNSA-O. The full InChI is InChI=1S/C16H27NO2/c1-12(18)19-16-13-6-5-7-14(16)15(9-8-13)17-10-3-2-4-11-17/h13-16H,2-11H2,1H3/p+1/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate has a molecular weight of 266.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate is sourced from PubChem (CID 11872182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).