ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate

C17H17NO4 — CID 12662441

IUPACethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)OCC)C(=O)C(=O)N[C@@]12c1ccccc1
InChIInChI=1S/C17H17NO4/c1-3-11-10-16(15(21)22-4-2)13(19)14(20)18-17(11,16)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3,(H,18,20)/t11-,16-,17+/m0/s1
InChIKeyVBKVEBIMWWQFQV-MZPVMMEZSA-N
MW299.33 g/mol
LogP1.34
Rot. Bonds4

About ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate

ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate (PubChem CID 12662441) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate
PubChem CID12662441
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nameethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)OCC)C(=O)C(=O)N[C@@]12c1ccccc1
InChIInChI=1S/C17H17NO4/c1-3-11-10-16(15(21)22-4-2)13(19)14(20)18-17(11,16)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3,(H,18,20)/t11-,16-,17+/m0/s1
InChIKeyVBKVEBIMWWQFQV-MZPVMMEZSA-N
XLogP1.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate?
The IUPAC name of ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate (CID 12662441) is ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate.
What is the SMILES notation for ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate?
The canonical SMILES for ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate is C=C[C@H]1C[C@@]2(C(=O)OCC)C(=O)C(=O)N[C@@]12c1ccccc1.
What is the InChIKey of ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate?
The InChIKey is VBKVEBIMWWQFQV-MZPVMMEZSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-11-10-16(15(21)22-4-2)13(19)14(20)18-17(11,16)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3,(H,18,20)/t11-,16-,17+/m0/s1.
What are the key properties of ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate?
ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate is sourced from PubChem (CID 12662441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).