ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

C15H12N2O4 — CID 146163250

IUPACethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C15H12N2O4/c1-2-21-14(20)15(8-16)10-11(15)13(19)17(12(10)18)9-6-4-3-5-7-9/h3-7,10-11H,2H2,1H3/t10-,11+,15?
InChIKeySSCFLKQSETUXSV-YWXMQNBFSA-N
MW284.27 g/mol
LogP0.88
Rot. Bonds3

About ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 146163250) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID146163250
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Nameethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C15H12N2O4/c1-2-21-14(20)15(8-16)10-11(15)13(19)17(12(10)18)9-6-4-3-5-7-9/h3-7,10-11H,2H2,1H3/t10-,11+,15?
InChIKeySSCFLKQSETUXSV-YWXMQNBFSA-N
XLogP0.88
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 146163250) is ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is SSCFLKQSETUXSV-YWXMQNBFSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-2-21-14(20)15(8-16)10-11(15)13(19)17(12(10)18)9-6-4-3-5-7-9/h3-7,10-11H,2H2,1H3/t10-,11+,15?.
What are the key properties of ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 146163250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).