About [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride
[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride (PubChem CID 46841671) has the molecular formula C28H31ClN2O3S
and a molecular weight of 511.09 g/mol. Its IUPAC name is [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride.
Molecular Properties
| Compound Name | [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride |
|---|
| PubChem CID | 46841671 |
|---|
| Molecular Formula | C28H31ClN2O3S |
|---|
| Molecular Weight | 511.09 g/mol |
|---|
| Exact Mass | 510.17 |
|---|
| IUPAC Name | [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride |
|---|
| SMILES | O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@@H](Cc1ccccc1)Nc1ccccc1)C2)c1cccs1.[Cl-] |
|---|
| InChI | InChI=1S/C28H31N2O3S.ClH/c31-25(27-12-7-17-34-27)19-30-15-13-22(14-16-30)26(20-30)33-28(32)24(18-21-8-3-1-4-9-21)29-23-10-5-2-6-11-23;/h1-12,17,22,24,26,29H,13-16,18-20H2;1H/q+1;/p-1/t22?,24-,26+,30?;/m1./s1 |
|---|
| InChIKey | GEIJWHOPCOBBHD-YLGOBOEOSA-M |
|---|
| XLogP | 1.81 |
|---|
| TPSA | 55.40 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.09 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride 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-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride?
The IUPAC name of [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride (CID 46841671) is [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride.
What is the SMILES notation for [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride?
The canonical SMILES for [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@@H](Cc1ccccc1)Nc1ccccc1)C2)c1cccs1.[Cl-].
What is the InChIKey of [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride?
The InChIKey is GEIJWHOPCOBBHD-YLGOBOEOSA-M. The full InChI is InChI=1S/C28H31N2O3S.ClH/c31-25(27-12-7-17-34-27)19-30-15-13-22(14-16-30)26(20-30)33-28(32)24(18-21-8-3-1-4-9-21)29-23-10-5-2-6-11-23;/h1-12,17,22,24,26,29H,13-16,18-20H2;1H/q+1;/p-1/t22?,24-,26+,30?;/m1./s1.
What are the key properties of [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride?
[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride has a molecular weight of 511.09 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride is sourced from PubChem (CID 46841671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).