[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide

C29H37BrN2O3 — CID 87509091

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide (PubChem CID 87509091) has the molecular formula C29H37BrN2O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide
• PubChem CID: 87509091
• Molecular Formula: C29H37BrN2O3
• Molecular Weight: 541.53 g/mol
• Exact Mass: 540.20
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide
• SMILES: C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1.[Br-]
• InChI: InChI=1S/C29H37N2O3.BrH/c1-29(25-13-7-3-8-14-25,30-17-9-4-10-18-30)28(33)34-27-22-31(19-15-24(27)16-20-31)21-26(32)23-11-5-2-6-12-23;/h2-3,5-8,11-14,24,27H,4,9-10,15-22H2,1H3;1H/q+1;/p-1/t24?,27-,29-,31?;/m0./s1
• InChIKey: PYCOKEVYHSZQCI-AHMVKAKYSA-M
• XLogP: 1.43
• 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	541.53
LogP ≤ 5	1.43
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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide (CID 87509091) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide.

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

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide is C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1.[Br-].

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

The InChIKey is PYCOKEVYHSZQCI-AHMVKAKYSA-M. The full InChI is InChI=1S/C29H37N2O3.BrH/c1-29(25-13-7-3-8-14-25,30-17-9-4-10-18-30)28(33)34-27-22-31(19-15-24(27)16-20-31)21-26(32)23-11-5-2-6-12-23;/h2-3,5-8,11-14,24,27H,4,9-10,15-22H2,1H3;1H/q+1;/p-1/t24?,27-,29-,31?;/m0./s1.

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

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide has a molecular weight of 541.53 g/mol, XLogP of 1.43, 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] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide is sourced from PubChem (CID 87509091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).