methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate

C20H17F3N2O5 — CID 10127080

IUPACmethyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate
SMILESCOC(=O)[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H17F3N2O5/c1-18-7-12(17(28)29-3)19(2,30-18)14-13(18)15(26)25(16(14)27)10-5-4-9(8-24)11(6-10)20(21,22)23/h4-6,12-14H,7H2,1-3H3/t12-,13+,14-,18?,19?/m0/s1
InChIKeyJSYWSGKBPWTABR-YOSAPJRCSA-N
MW422.36 g/mol
LogP2.42
Rot. Bonds2

About methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate

methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate (PubChem CID 10127080) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate
PubChem CID10127080
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Namemethyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate
SMILESCOC(=O)[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H17F3N2O5/c1-18-7-12(17(28)29-3)19(2,30-18)14-13(18)15(26)25(16(14)27)10-5-4-9(8-24)11(6-10)20(21,22)23/h4-6,12-14H,7H2,1-3H3/t12-,13+,14-,18?,19?/m0/s1
InChIKeyJSYWSGKBPWTABR-YOSAPJRCSA-N
XLogP2.42
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate?
The IUPAC name of methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate (CID 10127080) is methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate?
The canonical SMILES for methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate is COC(=O)[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate?
The InChIKey is JSYWSGKBPWTABR-YOSAPJRCSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-18-7-12(17(28)29-3)19(2,30-18)14-13(18)15(26)25(16(14)27)10-5-4-9(8-24)11(6-10)20(21,22)23/h4-6,12-14H,7H2,1-3H3/t12-,13+,14-,18?,19?/m0/s1.
What are the key properties of methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate?
methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylate is sourced from PubChem (CID 10127080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).