About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate (PubChem CID 58801698) has the molecular formula C24H43N3O5
and a molecular weight of 453.62 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate.
Molecular Properties
| Compound Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate |
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| PubChem CID | 58801698 |
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| Molecular Formula | C24H43N3O5 |
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| Molecular Weight | 453.62 g/mol |
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| Exact Mass | 453.32 |
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| IUPAC Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate |
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| SMILES | CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C24H43N3O5/c1-24(2,3)32-23(29)25-19-11-15-26(17-21(19)30-4)12-7-5-6-8-22(28)31-20-16-27-13-9-18(20)10-14-27/h18-21H,5-17H2,1-4H3,(H,25,29)/t19-,20+,21+/m1/s1 |
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| InChIKey | RVWYWRNUCIKXDW-HKBOAZHASA-N |
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| XLogP | 2.80 |
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| TPSA | 80.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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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 | 453.62 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate (CID 58801698) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate is CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
The InChIKey is RVWYWRNUCIKXDW-HKBOAZHASA-N. The full InChI is InChI=1S/C24H43N3O5/c1-24(2,3)32-23(29)25-19-11-15-26(17-21(19)30-4)12-7-5-6-8-22(28)31-20-16-27-13-9-18(20)10-14-27/h18-21H,5-17H2,1-4H3,(H,25,29)/t19-,20+,21+/m1/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate has a molecular weight of 453.62 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 58801698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).