[(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate

C23H28NO3+ — CID 53245680

IUPAC[(1R,5S)-8-[(2R)-2-hydroxy-2-phenylethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
SMILESC[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3)C[C@@H](C4=CC=CC=C4)O
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?/m0/s1
InChIKeyUOBMQJGLFUHOEX-JUVJEOJQSA-N
MW366.50 g/mol
LogP3.80
Rot. Bonds6

About [(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate

[(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate (PubChem CID 53245680) has the molecular formula C23H28NO3+ and a molecular weight of 366.50 g/mol. Its IUPAC name is [(1R,5S)-8-[(2R)-2-hydroxy-2-phenylethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate
PubChem CID53245680
Molecular FormulaC23H28NO3+
Molecular Weight366.50 g/mol
Exact Mass366.21
IUPAC Name[(1R,5S)-8-[(2R)-2-hydroxy-2-phenylethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
SMILESC[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3)C[C@@H](C4=CC=CC=C4)O
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?/m0/s1
InChIKeyUOBMQJGLFUHOEX-JUVJEOJQSA-N
XLogP3.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity496

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.80
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-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate?
The IUPAC name of [(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate (CID 53245680) is [(1R,5S)-8-[(2R)-2-hydroxy-2-phenylethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate?
The canonical SMILES for [(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate is C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3)C[C@@H](C4=CC=CC=C4)O.
What is the InChIKey of [(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate?
The InChIKey is UOBMQJGLFUHOEX-JUVJEOJQSA-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?/m0/s1.
What are the key properties of [(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate?
[(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate has a molecular weight of 366.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate is sourced from PubChem (CID 53245680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).