[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate

C25H28F3N2O5S+ — CID 57345353

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NS(=O)(=O)CC(F)(F)F)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C25H28F3N2O5S/c26-25(27,28)17-36(33,34)29-23(20-9-5-2-6-10-20)24(32)35-22-16-30(13-11-19(22)12-14-30)15-21(31)18-7-3-1-4-8-18/h1-10,19,22-23,29H,11-17H2/q+1/t19?,22-,23?,30?/m0/s1
InChIKeyLMYSVWZNISTYAS-QJRKAXJGSA-N
MW525.57 g/mol
LogP3.24
Rot. Bonds9

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate (PubChem CID 57345353) has the molecular formula C25H28F3N2O5S+ and a molecular weight of 525.57 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate
PubChem CID57345353
Molecular FormulaC25H28F3N2O5S+
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NS(=O)(=O)CC(F)(F)F)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C25H28F3N2O5S/c26-25(27,28)17-36(33,34)29-23(20-9-5-2-6-10-20)24(32)35-22-16-30(13-11-19(22)12-14-30)15-21(31)18-7-3-1-4-8-18/h1-10,19,22-23,29H,11-17H2/q+1/t19?,22-,23?,30?/m0/s1
InChIKeyLMYSVWZNISTYAS-QJRKAXJGSA-N
XLogP3.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide
CID 86665852
[(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-(2-fluoroanilino)-2-phenylacetate
CID 59401179
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
CID 75218266
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 86665825
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate
CID 59401141
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate
CID 123527378
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate (CID 57345353) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NS(=O)(=O)CC(F)(F)F)c1ccccc1)C2)c1ccccc1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate?
The InChIKey is LMYSVWZNISTYAS-QJRKAXJGSA-N. The full InChI is InChI=1S/C25H28F3N2O5S/c26-25(27,28)17-36(33,34)29-23(20-9-5-2-6-10-20)24(32)35-22-16-30(13-11-19(22)12-14-30)15-21(31)18-7-3-1-4-8-18/h1-10,19,22-23,29H,11-17H2/q+1/t19?,22-,23?,30?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate has a molecular weight of 525.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)acetate is sourced from PubChem (CID 57345353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).