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

C16H14N2O4 — CID 146163260

IUPACethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]21
InChIInChI=1S/C16H14N2O4/c1-3-22-15(21)16(8-17)11-12(16)14(20)18(13(11)19)10-6-4-5-9(2)7-10/h4-7,11-12H,3H2,1-2H3/t11-,12+,16?
InChIKeyJTXHNALNZKAGOA-HBBFGDNQSA-N
MW298.30 g/mol
LogP1.19
Rot. Bonds3

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

ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 146163260) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID146163260
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]21
InChIInChI=1S/C16H14N2O4/c1-3-22-15(21)16(8-17)11-12(16)14(20)18(13(11)19)10-6-4-5-9(2)7-10/h4-7,11-12H,3H2,1-2H3/t11-,12+,16?
InChIKeyJTXHNALNZKAGOA-HBBFGDNQSA-N
XLogP1.19
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.19
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 (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 146163260) is ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is JTXHNALNZKAGOA-HBBFGDNQSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-22-15(21)16(8-17)11-12(16)14(20)18(13(11)19)10-6-4-5-9(2)7-10/h4-7,11-12H,3H2,1-2H3/t11-,12+,16?.
What are the key properties of ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 146163260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).