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 Donors | |
|---|
| 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'} |
|---|
Analyze [(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 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).