[(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate

C15H20NO2+ — CID 11878394

IUPAC[(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[NH+]2CC[C@@H]1[C@H](c1ccccc1)C2
InChIInChI=1S/C15H19NO2/c1-11(17)18-15-10-16-8-7-13(15)14(9-16)12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/p+1/t13-,14+,15-/m1/s1
InChIKeyHZJHUAKXMXQRMD-QLFBSQMISA-O
MW246.33 g/mol
LogP0.62
Rot. Bonds2

About [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate

[(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate (PubChem CID 11878394) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
PubChem CID11878394
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name[(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[NH+]2CC[C@@H]1[C@H](c1ccccc1)C2
InChIInChI=1S/C15H19NO2/c1-11(17)18-15-10-16-8-7-13(15)14(9-16)12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/p+1/t13-,14+,15-/m1/s1
InChIKeyHZJHUAKXMXQRMD-QLFBSQMISA-O
XLogP0.62
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate (CID 11878394) is [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate is CC(=O)O[C@@H]1C[NH+]2CC[C@@H]1[C@H](c1ccccc1)C2.
What is the InChIKey of [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
The InChIKey is HZJHUAKXMXQRMD-QLFBSQMISA-O. The full InChI is InChI=1S/C15H19NO2/c1-11(17)18-15-10-16-8-7-13(15)14(9-16)12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/p+1/t13-,14+,15-/m1/s1.
What are the key properties of [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate?
[(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate has a molecular weight of 246.33 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate is sourced from PubChem (CID 11878394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).