About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate (PubChem CID 20838551) has the molecular formula C23H24ClNO2
and a molecular weight of 381.90 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate.
Molecular Properties
| Compound Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate |
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| PubChem CID | 20838551 |
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| Molecular Formula | C23H24ClNO2 |
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| Molecular Weight | 381.90 g/mol |
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| Exact Mass | 381.15 |
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| IUPAC Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate |
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| SMILES | CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1)C2 |
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| InChI | InChI=1S/C23H24ClNO2/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(17-5-3-2-4-6-17)13-16-7-9-18(24)10-8-16/h2-10,13,19-21H,11-12,14-15H2,1H3/b22-13+/t19-,20+,21? |
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| InChIKey | FUUSBTMJBCFLCZ-POIGQURXSA-N |
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| XLogP | 5.05 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 381.90 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate (CID 20838551) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?
The InChIKey is FUUSBTMJBCFLCZ-POIGQURXSA-N. The full InChI is InChI=1S/C23H24ClNO2/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(17-5-3-2-4-6-17)13-16-7-9-18(24)10-8-16/h2-10,13,19-21H,11-12,14-15H2,1H3/b22-13+/t19-,20+,21?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate has a molecular weight of 381.90 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 20838551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).