[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate

C26H29F3N2O5 — CID 46841667

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate
SMILESN[C@@H](Cc1ccccc1)C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H29N2O3.C2HF3O2/c25-21(15-18-7-3-1-4-8-18)24(28)29-23-17-26(13-11-20(23)12-14-26)16-22(27)19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-10,20-21,23H,11-17,25H2;(H,6,7)/q+1;/p-1/t20?,21-,23-,26?;/m0./s1
InChIKeyJPXXSGQCLQITDO-PHSYAEQHSA-M
MW506.52 g/mol
LogP1.89
Rot. Bonds7

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate (PubChem CID 46841667) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate
PubChem CID46841667
Molecular FormulaC26H29F3N2O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate
SMILESN[C@@H](Cc1ccccc1)C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H29N2O3.C2HF3O2/c25-21(15-18-7-3-1-4-8-18)24(28)29-23-17-26(13-11-20(23)12-14-26)16-22(27)19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-10,20-21,23H,11-17,25H2;(H,6,7)/q+1;/p-1/t20?,21-,23-,26?;/m0./s1
InChIKeyJPXXSGQCLQITDO-PHSYAEQHSA-M
XLogP1.89
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 51.89
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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Related Compounds

bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)
CID 140572966
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
CID 46841523
[(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
CID 87462035
propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate
CID 87279622
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate
CID 118460725
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate
CID 57345353
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate
CID 71616321
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate
CID 87278807
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride
CID 86688906
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate
CID 86688890
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide
CID 86665852

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate (CID 46841667) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate is N[C@@H](Cc1ccccc1)C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate?
The InChIKey is JPXXSGQCLQITDO-PHSYAEQHSA-M. The full InChI is InChI=1S/C24H29N2O3.C2HF3O2/c25-21(15-18-7-3-1-4-8-18)24(28)29-23-17-26(13-11-20(23)12-14-26)16-22(27)19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-10,20-21,23H,11-17,25H2;(H,6,7)/q+1;/p-1/t20?,21-,23-,26?;/m0./s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate has a molecular weight of 506.52 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 46841667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).