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

C32H35F3N2O5 — CID 46841098

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(Cc1ccccc1)Nc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H35N2O3.C2HF3O2/c33-30(28(22-24-10-4-1-5-11-24)31-26-12-6-2-7-13-26)35-29-23-32(18-16-25(29)17-19-32)20-21-34-27-14-8-3-9-15-27;3-2(4,5)1(6)7/h1-15,25,28-29,31H,16-23H2;(H,6,7)/q+1;/p-1/t25?,28?,29-,32?;/m0./s1
InChIKeyYPIMVLGIVDXNSH-DHGMLIKXSA-M
MW584.64 g/mol
LogP4.24
Rot. Bonds10

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

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate (PubChem CID 46841098) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate
PubChem CID46841098
Molecular FormulaC32H35F3N2O5
Molecular Weight584.64 g/mol
Exact Mass584.25
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(Cc1ccccc1)Nc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H35N2O3.C2HF3O2/c33-30(28(22-24-10-4-1-5-11-24)31-26-12-6-2-7-13-26)35-29-23-32(18-16-25(29)17-19-32)20-21-34-27-14-8-3-9-15-27;3-2(4,5)1(6)7/h1-15,25,28-29,31H,16-23H2;(H,6,7)/q+1;/p-1/t25?,28?,29-,32?;/m0./s1
InChIKeyYPIMVLGIVDXNSH-DHGMLIKXSA-M
XLogP4.24
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.24
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] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate (CID 46841098) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(Cc1ccccc1)Nc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate?
The InChIKey is YPIMVLGIVDXNSH-DHGMLIKXSA-M. The full InChI is InChI=1S/C30H35N2O3.C2HF3O2/c33-30(28(22-24-10-4-1-5-11-24)31-26-12-6-2-7-13-26)35-29-23-32(18-16-25(29)17-19-32)20-21-34-27-14-8-3-9-15-27;3-2(4,5)1(6)7/h1-15,25,28-29,31H,16-23H2;(H,6,7)/q+1;/p-1/t25?,28?,29-,32?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate has a molecular weight of 584.64 g/mol, XLogP of 4.24, 10 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] 2-anilino-3-phenylpropanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 46841098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).