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

C32H35F3N2O5 — CID 46840972

IUPAC[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H35N2O3.C2HF3O2/c33-30(29(25-11-4-1-5-12-25)31-26-13-6-2-7-14-26)35-28-23-32(20-17-24(28)18-21-32)19-10-22-34-27-15-8-3-9-16-27;3-2(4,5)1(6)7/h1-9,11-16,24,28-29,31H,10,17-23H2;(H,6,7)/q+1;/p-1/t24?,28-,29-,32?;/m0./s1
InChIKeyPAQQMVJKSSWBFC-NNXJZSQUSA-M
MW584.64 g/mol
LogP4.76
Rot. Bonds10

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

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (PubChem CID 46840972) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
PubChem CID46840972
Molecular FormulaC32H35F3N2O5
Molecular Weight584.64 g/mol
Exact Mass584.25
IUPAC Name[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H35N2O3.C2HF3O2/c33-30(29(25-11-4-1-5-12-25)31-26-13-6-2-7-14-26)35-28-23-32(20-17-24(28)18-21-32)19-10-22-34-27-15-8-3-9-16-27;3-2(4,5)1(6)7/h1-9,11-16,24,28-29,31H,10,17-23H2;(H,6,7)/q+1;/p-1/t24?,28-,29-,32?;/m0./s1
InChIKeyPAQQMVJKSSWBFC-NNXJZSQUSA-M
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (CID 46840972) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The InChIKey is PAQQMVJKSSWBFC-NNXJZSQUSA-M. The full InChI is InChI=1S/C30H35N2O3.C2HF3O2/c33-30(29(25-11-4-1-5-12-25)31-26-13-6-2-7-14-26)35-28-23-32(20-17-24(28)18-21-32)19-10-22-34-27-15-8-3-9-16-27;3-2(4,5)1(6)7/h1-9,11-16,24,28-29,31H,10,17-23H2;(H,6,7)/q+1;/p-1/t24?,28-,29-,32?;/m0./s1.
What are the key properties of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate has a molecular weight of 584.64 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 46840972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).