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

C16H11F3N2O4 — CID 146163255

IUPACethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C16H11F3N2O4/c1-2-25-14(24)15(7-20)10-11(15)13(23)21(12(10)22)9-5-3-8(4-6-9)16(17,18)19/h3-6,10-11H,2H2,1H3/t10-,11+,15?
InChIKeyQEOMPKCWSZAONH-YWXMQNBFSA-N
MW352.27 g/mol
LogP1.90
Rot. Bonds3

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

ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 146163255) has the molecular formula C16H11F3N2O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID146163255
Molecular FormulaC16H11F3N2O4
Molecular Weight352.27 g/mol
Exact Mass352.07
IUPAC Nameethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C16H11F3N2O4/c1-2-25-14(24)15(7-20)10-11(15)13(23)21(12(10)22)9-5-3-8(4-6-9)16(17,18)19/h3-6,10-11H,2H2,1H3/t10-,11+,15?
InChIKeyQEOMPKCWSZAONH-YWXMQNBFSA-N
XLogP1.90
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 51.90
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-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 146163255) is ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1(C#N)[C@@H]2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is QEOMPKCWSZAONH-YWXMQNBFSA-N. The full InChI is InChI=1S/C16H11F3N2O4/c1-2-25-14(24)15(7-20)10-11(15)13(23)21(12(10)22)9-5-3-8(4-6-9)16(17,18)19/h3-6,10-11H,2H2,1H3/t10-,11+,15?.
What are the key properties of ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 1.90, 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-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 146163255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).