About 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 45259703) has the molecular formula C24H27ClN2O6
and a molecular weight of 474.94 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
Molecular Properties
| Compound Name | 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride |
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| PubChem CID | 45259703 |
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| Molecular Formula | C24H27ClN2O6 |
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| Molecular Weight | 474.94 g/mol |
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| Exact Mass | 474.16 |
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| IUPAC Name | 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride |
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| SMILES | CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc([N+](=O)[O-])cc1.Cl |
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| InChI | InChI=1S/C24H26N2O6.ClH/c1-25-19-11-12-20(25)22(21(15-19)32-23(27)17-5-3-2-4-6-17)24(28)31-14-13-16-7-9-18(10-8-16)26(29)30;/h2-10,19-22H,11-15H2,1H3;1H/t19-,20?,21+,22?;/m1./s1 |
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| InChIKey | DHUKQMOZDDKGSX-CBORBJEHSA-N |
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| XLogP | 3.81 |
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| TPSA | 98.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 474.94 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 45259703) is 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is DHUKQMOZDDKGSX-CBORBJEHSA-N. The full InChI is InChI=1S/C24H26N2O6.ClH/c1-25-19-11-12-20(25)22(21(15-19)32-23(27)17-5-3-2-4-6-17)24(28)31-14-13-16-7-9-18(10-8-16)26(29)30;/h2-10,19-22H,11-15H2,1H3;1H/t19-,20?,21+,22?;/m1./s1.
What are the key properties of 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 474.94 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 45259703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).