About [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide (PubChem CID 145418795) has the molecular formula C12H22N4O7S
and a molecular weight of 366.40 g/mol. Its IUPAC name is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide.
Molecular Properties
| Compound Name | [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide |
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| PubChem CID | 145418795 |
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| Molecular Formula | C12H22N4O7S |
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| Molecular Weight | 366.40 g/mol |
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| Exact Mass | 366.12 |
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| IUPAC Name | [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide |
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| SMILES | O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.O=CNOC[C@@H]1CCCN1 |
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| InChI | InChI=1S/C6H10N2O5S.C6H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9)/t5-;6-/m10/s1 |
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| InChIKey | JVWZSDMEUPCRDW-KYFASFCSSA-N |
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| XLogP | -0.96 |
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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 | 366.40 |
| LogP ≤ 5 | -0.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
The IUPAC name of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide (CID 145418795) is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide.
What is the SMILES notation for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
The canonical SMILES for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide is O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.O=CNOC[C@@H]1CCCN1.
What is the InChIKey of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
The InChIKey is JVWZSDMEUPCRDW-KYFASFCSSA-N. The full InChI is InChI=1S/C6H10N2O5S.C6H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9)/t5-;6-/m10/s1.
What are the key properties of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide has a molecular weight of 366.40 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide is sourced from PubChem (CID 145418795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).