About benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118987473) has the molecular formula C21H21NO7
and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Molecular Properties
| Compound Name | benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
|---|
| PubChem CID | 118987473 |
|---|
| Molecular Formula | C21H21NO7 |
|---|
| Molecular Weight | 399.40 g/mol |
|---|
| Exact Mass | 399.13 |
|---|
| IUPAC Name | benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
|---|
| SMILES | CC(=O)OC/C=C/C/C(C=O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1 |
|---|
| InChI | InChI=1S/C21H21NO7/c1-14(24)27-10-6-5-9-16(12-23)20-19(22-17(25)11-18(22)29-20)21(26)28-13-15-7-3-2-4-8-15/h2-8,12,18-19H,9-11,13H2,1H3/b6-5+,20-16-/t18-,19?/m1/s1 |
|---|
| InChIKey | OUNQKFHIKDLFII-FTVIDMELSA-N |
|---|
| XLogP | 1.65 |
|---|
| TPSA | 99.21 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| 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'} |
|---|
Analyze benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118987473) is benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC/C=C/C/C(C=O)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is OUNQKFHIKDLFII-FTVIDMELSA-N. The full InChI is InChI=1S/C21H21NO7/c1-14(24)27-10-6-5-9-16(12-23)20-19(22-17(25)11-18(22)29-20)21(26)28-13-15-7-3-2-4-8-15/h2-8,12,18-19H,9-11,13H2,1H3/b6-5+,20-16-/t18-,19?/m1/s1.
What are the key properties of benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3Z,5R)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-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)-3-[(E)-6-acetyloxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118987473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).