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

C15H11FN2O4 — CID 146163261

IUPACethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C15H11FN2O4/c1-2-22-14(21)15(7-17)10-11(15)13(20)18(12(10)19)9-6-4-3-5-8(9)16/h3-6,10-11H,2H2,1H3/t10-,11+,15?
InChIKeyUDWGFADEWZWUML-YWXMQNBFSA-N
MW302.26 g/mol
LogP1.02
Rot. Bonds3

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

ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 146163261) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID146163261
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Nameethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C15H11FN2O4/c1-2-22-14(21)15(7-17)10-11(15)13(20)18(12(10)19)9-6-4-3-5-8(9)16/h3-6,10-11H,2H2,1H3/t10-,11+,15?
InChIKeyUDWGFADEWZWUML-YWXMQNBFSA-N
XLogP1.02
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

CID 12025202
CID 12025202
CID 139260180
CID 139260180
CID 146163254
CID 146163254
CID 146163255
CID 146163255
CID 146163259
CID 146163259
CID 66883356
CID 66883356
CID 167321121
CID 167321121
CID 101804985
CID 101804985
CID 129755545
CID 129755545
CID 129766496
CID 129766496
CID 135002592
CID 135002592
CID 139260159
CID 139260159

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 146163261) is ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UDWGFADEWZWUML-YWXMQNBFSA-N. The full InChI is InChI=1S/C15H11FN2O4/c1-2-22-14(21)15(7-17)10-11(15)13(20)18(12(10)19)9-6-4-3-5-8(9)16/h3-6,10-11H,2H2,1H3/t10-,11+,15?.
What are the key properties of ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5R)-6-cyano-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 302.26 g/mol, XLogP of 1.02, 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-3-(2-fluorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 146163261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).