[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate

C24H31N2O3+ — CID 46841523

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2
InChIInChI=1S/C24H31N2O3/c25-22(17-19-7-3-1-4-8-19)24(27)29-23-18-26(13-11-20(23)12-14-26)15-16-28-21-9-5-2-6-10-21/h1-10,20,22-23H,11-18,25H2/q+1/t20?,22-,23-,26?/m0/s1
InChIKeyWYQDLCADEAOGGX-BZYPPAADSA-N
MW395.52 g/mol
LogP2.79
Rot. Bonds8

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 46841523) has the molecular formula C24H31N2O3+ and a molecular weight of 395.52 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
PubChem CID46841523
Molecular FormulaC24H31N2O3+
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2
InChIInChI=1S/C24H31N2O3/c25-22(17-19-7-3-1-4-8-19)24(27)29-23-18-26(13-11-20(23)12-14-26)15-16-28-21-9-5-2-6-10-21/h1-10,20,22-23H,11-18,25H2/q+1/t20?,22-,23-,26?/m0/s1
InChIKeyWYQDLCADEAOGGX-BZYPPAADSA-N
XLogP2.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate (CID 46841523) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is WYQDLCADEAOGGX-BZYPPAADSA-N. The full InChI is InChI=1S/C24H31N2O3/c25-22(17-19-7-3-1-4-8-19)24(27)29-23-18-26(13-11-20(23)12-14-26)15-16-28-21-9-5-2-6-10-21/h1-10,20,22-23H,11-18,25H2/q+1/t20?,22-,23-,26?/m0/s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 395.52 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 46841523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).