About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride (PubChem CID 20838548) has the molecular formula C23H29ClN2O3
and a molecular weight of 416.95 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride.
Molecular Properties
| Compound Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride |
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| PubChem CID | 20838548 |
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| Molecular Formula | C23H29ClN2O3 |
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| Molecular Weight | 416.95 g/mol |
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| Exact Mass | 416.19 |
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| IUPAC Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride |
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| SMILES | CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccc(N)cc1)C2.Cl.O |
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| InChI | InChI=1S/C23H26N2O2.ClH.H2O/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(13-16-5-3-2-4-6-16)17-7-9-18(24)10-8-17;;/h2-10,13,19-21H,11-12,14-15,24H2,1H3;1H;1H2/b22-13+;;/t19-,20+,21?;; |
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| InChIKey | JLWSCYTXAOZXKE-NQHMYZDKSA-N |
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| XLogP | 3.57 |
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| TPSA | 87.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 416.95 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride (CID 20838548) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride is CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccc(N)cc1)C2.Cl.O.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
The InChIKey is JLWSCYTXAOZXKE-NQHMYZDKSA-N. The full InChI is InChI=1S/C23H26N2O2.ClH.H2O/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(13-16-5-3-2-4-6-16)17-7-9-18(24)10-8-17;;/h2-10,13,19-21H,11-12,14-15,24H2,1H3;1H;1H2/b22-13+;;/t19-,20+,21?;;.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride is sourced from PubChem (CID 20838548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).