[(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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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).