About [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
[7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 141450535) has the molecular formula C12H20N4O7S
and a molecular weight of 364.38 g/mol. Its IUPAC name is [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
Molecular Properties
| Compound Name | [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| PubChem CID | 141450535 |
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| Molecular Formula | C12H20N4O7S |
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| Molecular Weight | 364.38 g/mol |
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| Exact Mass | 364.11 |
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| IUPAC Name | [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| SMILES | O=C(NOC[C@H]1CCCN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O |
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| InChI | InChI=1S/C12H20N4O7S/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t8-,9?,10?/m1/s1 |
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| InChIKey | ZUNVUNFTDRACHR-XNWIYYODSA-N |
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| XLogP | -1.21 |
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| TPSA | 137.51 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 24 |
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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 | 364.38 |
| LogP ≤ 5 | -1.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 141450535) is [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@H]1CCCN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZUNVUNFTDRACHR-XNWIYYODSA-N. The full InChI is InChI=1S/C12H20N4O7S/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t8-,9?,10?/m1/s1.
What are the key properties of [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 364.38 g/mol, XLogP of -1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 141450535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).