[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

C31H33F3N2O5 — CID 46840841

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33N2O3.C2HF3O2/c32-29(28(24-10-4-1-5-11-24)30-25-12-6-2-7-13-25)34-27-22-31(18-16-23(27)17-19-31)20-21-33-26-14-8-3-9-15-26;3-2(4,5)1(6)7/h1-15,23,27-28,30H,16-22H2;(H,6,7)/q+1;/p-1/t23?,27-,28+,31?;/m0./s1
InChIKeyOQEZEMUEWJHNFF-RNYAXRKGSA-M
MW570.61 g/mol
LogP4.37
Rot. Bonds9

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (PubChem CID 46840841) has the molecular formula C31H33F3N2O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
PubChem CID46840841
Molecular FormulaC31H33F3N2O5
Molecular Weight570.61 g/mol
Exact Mass570.23
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H33N2O3.C2HF3O2/c32-29(28(24-10-4-1-5-11-24)30-25-12-6-2-7-13-25)34-27-22-31(18-16-23(27)17-19-31)20-21-33-26-14-8-3-9-15-26;3-2(4,5)1(6)7/h1-15,23,27-28,30H,16-22H2;(H,6,7)/q+1;/p-1/t23?,27-,28+,31?;/m0./s1
InChIKeyOQEZEMUEWJHNFF-RNYAXRKGSA-M
XLogP4.37
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (CID 46840841) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The InChIKey is OQEZEMUEWJHNFF-RNYAXRKGSA-M. The full InChI is InChI=1S/C29H33N2O3.C2HF3O2/c32-29(28(24-10-4-1-5-11-24)30-25-12-6-2-7-13-25)34-27-22-31(18-16-23(27)17-19-31)20-21-33-26-14-8-3-9-15-26;3-2(4,5)1(6)7/h1-15,23,27-28,30H,16-22H2;(H,6,7)/q+1;/p-1/t23?,27-,28+,31?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate has a molecular weight of 570.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 46840841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).