About benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118343513) has the molecular formula C18H16N4O6
and a molecular weight of 384.35 g/mol. Its IUPAC name is benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Molecular Properties
| Compound Name | benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
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| PubChem CID | 118343513 |
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| Molecular Formula | C18H16N4O6 |
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| Molecular Weight | 384.35 g/mol |
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| Exact Mass | 384.11 |
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| IUPAC Name | benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
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| SMILES | [N-]=[N+]=NCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1 |
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| InChI | InChI=1S/C18H16N4O6/c19-21-20-8-11-6-12(17(24)27-11)16-15(22-13(23)7-14(22)28-16)18(25)26-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/m1/s1 |
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| InChIKey | OQJRHYHETOWZLM-HSDDFOLNSA-N |
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| XLogP | 1.57 |
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| TPSA | 130.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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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 | 384.35 |
| LogP ≤ 5 | 1.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118343513) is benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is [N-]=[N+]=NCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is OQJRHYHETOWZLM-HSDDFOLNSA-N. The full InChI is InChI=1S/C18H16N4O6/c19-21-20-8-11-6-12(17(24)27-11)16-15(22-13(23)7-14(22)28-16)18(25)26-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/m1/s1.
What are the key properties of benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E,5R)-3-[5-(azidomethyl)-2-oxooxolan-3-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118343513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).