About benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118343670) has the molecular formula C21H21NO7
and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Molecular Properties
| Compound Name | benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
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| PubChem CID | 118343670 |
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| Molecular Formula | C21H21NO7 |
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| Molecular Weight | 399.40 g/mol |
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| Exact Mass | 399.13 |
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| IUPAC Name | benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
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| SMILES | CC(=O)OC/C=C\CC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21 |
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| InChI | InChI=1S/C21H21NO7/c1-15(24)27-12-6-5-10-21(20(26)28-14-16-7-3-2-4-8-16)17(9-11-23)29-19-13-18(25)22(19)21/h2-9,11,19H,10,12-14H2,1H3/b6-5-,17-9-/t19-,21?/m1/s1 |
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| InChIKey | BGQRDDSRQMAZIR-YDJAWIAZSA-N |
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| XLogP | 1.65 |
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| TPSA | 99.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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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 | 399.40 |
| LogP ≤ 5 | 1.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118343670) is benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC/C=C\CC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21.
What is the InChIKey of benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BGQRDDSRQMAZIR-YDJAWIAZSA-N. The full InChI is InChI=1S/C21H21NO7/c1-15(24)27-12-6-5-10-21(20(26)28-14-16-7-3-2-4-8-16)17(9-11-23)29-19-13-18(25)22(19)21/h2-9,11,19H,10,12-14H2,1H3/b6-5-,17-9-/t19-,21?/m1/s1.
What are the key properties of benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z,5R)-2-[(Z)-4-acetyloxybut-2-enyl]-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118343670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).