[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

C23H28NO3+ — CID 57398685

IUPAC[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
SMILESC[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21?,22?,24?
InChIKeyUOBMQJGLFUHOEX-DLEPZNLRSA-N
MW366.48 g/mol
LogP3.72
Rot. Bonds5

About [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 57398685) has the molecular formula C23H28NO3+ and a molecular weight of 366.48 g/mol. Its IUPAC name is [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID57398685
Molecular FormulaC23H28NO3+
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
SMILESC[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21?,22?,24?
InChIKeyUOBMQJGLFUHOEX-DLEPZNLRSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate (CID 57398685) is [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate is C[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is UOBMQJGLFUHOEX-DLEPZNLRSA-N. The full InChI is InChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21?,22?,24?.
What are the key properties of [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 366.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 57398685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).