[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide

C28H34BrFN2O3 — CID 71616072

About [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide

[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide (PubChem CID 71616072) has the molecular formula C28H34BrFN2O3 and a molecular weight of 545.49 g/mol. Its IUPAC name is [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
• PubChem CID: 71616072
• Molecular Formula: C28H34BrFN2O3
• Molecular Weight: 545.49 g/mol
• Exact Mass: 544.17
• IUPAC Name: [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1cccc(F)c1.[Br-]
• InChI: InChI=1S/C28H34FN2O3.BrH/c29-24-11-7-10-23(18-24)25(32)19-31-16-12-21(13-17-31)26(20-31)34-28(33)27(22-8-3-1-4-9-22)30-14-5-2-6-15-30;/h1,3-4,7-11,18,21,26-27H,2,5-6,12-17,19-20H2;1H/q+1;/p-1/t21?,26-,27-,31?;/m0./s1
• InChIKey: UFFWOTABGPLLJI-RYNNJJSYSA-M
• XLogP: 1.39
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?

The IUPAC name of [(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) is [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide.

What is the SMILES notation for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?

The canonical SMILES for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1cccc(F)c1.[Br-].

What is the InChIKey of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?

The InChIKey is UFFWOTABGPLLJI-RYNNJJSYSA-M. The full InChI is InChI=1S/C28H34FN2O3.BrH/c29-24-11-7-10-23(18-24)25(32)19-31-16-12-21(13-17-31)26(20-31)34-28(33)27(22-8-3-1-4-9-22)30-14-5-2-6-15-30;/h1,3-4,7-11,18,21,26-27H,2,5-6,12-17,19-20H2;1H/q+1;/p-1/t21?,26-,27-,31?;/m0./s1.

What are the key properties of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?

[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide has a molecular weight of 545.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide is sourced from PubChem (CID 71616072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).