[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate

C28H34FN2O3+ — CID 86688934

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(c1cccc(F)c1)N1CCCCC1)C2)c1ccccc1
InChIInChI=1S/C28H34FN2O3/c29-24-11-7-10-23(18-24)27(30-14-5-2-6-15-30)28(33)34-26-20-31(16-12-22(26)13-17-31)19-25(32)21-8-3-1-4-9-21/h1,3-4,7-11,18,22,26-27H,2,5-6,12-17,19-20H2/q+1/t22?,26-,27?,31?/m0/s1
InChIKeyNWBKUQNLCJHYMQ-RBKNHOFCSA-N
MW465.59 g/mol
LogP4.39
Rot. Bonds7

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate (PubChem CID 86688934) has the molecular formula C28H34FN2O3+ and a molecular weight of 465.59 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate
PubChem CID86688934
Molecular FormulaC28H34FN2O3+
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(c1cccc(F)c1)N1CCCCC1)C2)c1ccccc1
InChIInChI=1S/C28H34FN2O3/c29-24-11-7-10-23(18-24)27(30-14-5-2-6-15-30)28(33)34-26-20-31(16-12-22(26)13-17-31)19-25(32)21-8-3-1-4-9-21/h1,3-4,7-11,18,22,26-27H,2,5-6,12-17,19-20H2/q+1/t22?,26-,27?,31?/m0/s1
InChIKeyNWBKUQNLCJHYMQ-RBKNHOFCSA-N
XLogP4.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
CID 71616072
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate
CID 71616321
[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
CID 71616074
[(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-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride
CID 86688906
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 71616195
[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate
CID 86688878
[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 71616197
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
CID 59401179
bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 86672937

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate (CID 86688934) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(c1cccc(F)c1)N1CCCCC1)C2)c1ccccc1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate?
The InChIKey is NWBKUQNLCJHYMQ-RBKNHOFCSA-N. The full InChI is InChI=1S/C28H34FN2O3/c29-24-11-7-10-23(18-24)27(30-14-5-2-6-15-30)28(33)34-26-20-31(16-12-22(26)13-17-31)19-25(32)21-8-3-1-4-9-21/h1,3-4,7-11,18,22,26-27H,2,5-6,12-17,19-20H2/q+1/t22?,26-,27?,31?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate has a molecular weight of 465.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate is sourced from PubChem (CID 86688934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).