[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride

C29H38ClFN2O2 — CID 66713375

About [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride

[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride (PubChem CID 66713375) has the molecular formula C29H38ClFN2O2 and a molecular weight of 501.09 g/mol. Its IUPAC name is [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
• PubChem CID: 66713375
• Molecular Formula: C29H38ClFN2O2
• Molecular Weight: 501.09 g/mol
• Exact Mass: 500.26
• IUPAC Name: [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
• SMILES: C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1.[Cl-]
• InChI: InChI=1S/C29H38FN2O2.ClH/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23;/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3;1H/q+1;/p-1/t24?,27-,29-,32?;/m0./s1
• InChIKey: LSCZKXKEPYKJAP-BBCWMUSQSA-M
• XLogP: 1.93
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.09
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

The IUPAC name of [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride (CID 66713375) is [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride.

What is the SMILES notation for [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

The canonical SMILES for [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride is C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1.[Cl-].

What is the InChIKey of [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

The InChIKey is LSCZKXKEPYKJAP-BBCWMUSQSA-M. The full InChI is InChI=1S/C29H38FN2O2.ClH/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23;/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3;1H/q+1;/p-1/t24?,27-,29-,32?;/m0./s1.

What are the key properties of [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride has a molecular weight of 501.09 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride is sourced from PubChem (CID 66713375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).