[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate

C17H30NO2+ — CID 42648510

IUPAC[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)O[C@H]1C2CCCC1C([N+]1(C)CCCCC1)CC2
InChIInChI=1S/C17H30NO2/c1-13(19)20-17-14-7-6-8-15(17)16(10-9-14)18(2)11-4-3-5-12-18/h14-17H,3-12H2,1-2H3/q+1/t14?,15?,16?,17-/m0/s1
InChIKeyKWKSYISARSAIJR-GZUIOVLMSA-N
MW280.43 g/mol
LogP3.13
Rot. Bonds2

About [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate

[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate (PubChem CID 42648510) has the molecular formula C17H30NO2+ and a molecular weight of 280.43 g/mol. Its IUPAC name is [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate.

Molecular Properties

Compound Name[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate
PubChem CID42648510
Molecular FormulaC17H30NO2+
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)O[C@H]1C2CCCC1C([N+]1(C)CCCCC1)CC2
InChIInChI=1S/C17H30NO2/c1-13(19)20-17-14-7-6-8-15(17)16(10-9-14)18(2)11-4-3-5-12-18/h14-17H,3-12H2,1-2H3/q+1/t14?,15?,16?,17-/m0/s1
InChIKeyKWKSYISARSAIJR-GZUIOVLMSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate
CID 3094328
[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate
CID 928184
(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
CID 6546708
(9R)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
CID 23826070
[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
CID 11872182
[(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
CID 50903395
(2-pyrrolidin-1-yl-9-bicyclo[3.3.1]nonanyl) acetate
CID 573682
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
[(1S,2S,5R,8R)-2-piperidin-1-yl-8-bicyclo[3.2.1]octanyl] acetate
CID 6542027
[(1S,2S,5S,8R)-2-piperidin-1-yl-8-bicyclo[3.2.1]octanyl] acetate
CID 98272555
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109

Frequently Asked Questions

What is the IUPAC name of [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate?
The IUPAC name of [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate (CID 42648510) is [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate.
What is the SMILES notation for [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate?
The canonical SMILES for [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate is CC(=O)O[C@H]1C2CCCC1C([N+]1(C)CCCCC1)CC2.
What is the InChIKey of [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate?
The InChIKey is KWKSYISARSAIJR-GZUIOVLMSA-N. The full InChI is InChI=1S/C17H30NO2/c1-13(19)20-17-14-7-6-8-15(17)16(10-9-14)18(2)11-4-3-5-12-18/h14-17H,3-12H2,1-2H3/q+1/t14?,15?,16?,17-/m0/s1.
What are the key properties of [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate?
[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate has a molecular weight of 280.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate is sourced from PubChem (CID 42648510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).