[(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

C26H39N2O4+ — CID 71616197

About [(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

[(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 (PubChem CID 71616197) has the molecular formula C26H39N2O4+ and a molecular weight of 443.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 71616197
• Molecular Formula: C26H39N2O4+
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.29
• IUPAC Name: [(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
• SMILES: CC(C)(C)OC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2
• InChI: InChI=1S/C26H39N2O4/c1-26(2,3)32-23(29)19-28-16-12-20(13-17-28)22(18-28)31-25(30)24(21-10-6-4-7-11-21)27-14-8-5-9-15-27/h4,6-7,10-11,20,22,24H,5,8-9,12-19H2,1-3H3/q+1/t20?,22-,24-,28?/m0/s1
• InChIKey: WEYWWXMYDLYXTA-LJICCNLSSA-N
• XLogP: 3.71
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(C)(C)OC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2.

What is the InChIKey of [(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?

The InChIKey is WEYWWXMYDLYXTA-LJICCNLSSA-N. The full InChI is InChI=1S/C26H39N2O4/c1-26(2,3)32-23(29)19-28-16-12-20(13-17-28)22(18-28)31-25(30)24(21-10-6-4-7-11-21)27-14-8-5-9-15-27/h4,6-7,10-11,20,22,24H,5,8-9,12-19H2,1-3H3/q+1/t20?,22-,24-,28?/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 443.61 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 71616197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).