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

C15H26NO2+ — CID 50903395

IUPAC[(1S,2R,5R,9S)-2-pyrrolidin-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+]1CCCC1)CC2
InChIInChI=1S/C15H25NO2/c1-11(17)18-15-12-5-4-6-13(15)14(8-7-12)16-9-2-3-10-16/h12-15H,2-10H2,1H3/p+1/t12-,13+,14-,15+/m1/s1
InChIKeyLCESFZPIVFLOLG-BARDWOONSA-O
MW252.38 g/mol
LogP1.18
Rot. Bonds2

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

[(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate (PubChem CID 50903395) has the molecular formula C15H26NO2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
PubChem CID50903395
Molecular FormulaC15H26NO2+
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Name[(1S,2R,5R,9S)-2-pyrrolidin-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+]1CCCC1)CC2
InChIInChI=1S/C15H25NO2/c1-11(17)18-15-12-5-4-6-13(15)14(8-7-12)16-9-2-3-10-16/h12-15H,2-10H2,1H3/p+1/t12-,13+,14-,15+/m1/s1
InChIKeyLCESFZPIVFLOLG-BARDWOONSA-O
XLogP1.18
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate with MolForge

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Related Compounds

[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
CID 11872182
(1R,2S,5S,9R)-2-piperidin-1-ium-1-ylbicyclo[3.3.1]nonan-9-ol
CID 11872537
(2-pyrrolidin-1-yl-9-bicyclo[3.3.1]nonanyl) acetate
CID 573682
[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate
CID 42648510
[2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate
CID 3094328
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
2-pyrrolidin-1-ium-1-ylbicyclo[3.2.1]octan-8-ol chloride
CID 2909605
[(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
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109
[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate
CID 928184

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
The IUPAC name of [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate (CID 50903395) is [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate.
What is the SMILES notation for [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
The canonical SMILES for [(1S,2R,5R,9S)-2-pyrrolidin-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+]1CCCC1)CC2.
What is the InChIKey of [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
The InChIKey is LCESFZPIVFLOLG-BARDWOONSA-O. The full InChI is InChI=1S/C15H25NO2/c1-11(17)18-15-12-5-4-6-13(15)14(8-7-12)16-9-2-3-10-16/h12-15H,2-10H2,1H3/p+1/t12-,13+,14-,15+/m1/s1.
What are the key properties of [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate?
[(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate has a molecular weight of 252.38 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,9S)-2-pyrrolidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate is sourced from PubChem (CID 50903395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).