methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C16H15F3N2O4 — CID 139085136

IUPACmethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2C(F)(F)F)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H15F3N2O4/c1-21-13(22)9-10(14(21)23)12(15(24)25-2)20-11(9)7-5-3-4-6-8(7)16(17,18)19/h3-6,9-12,20H,1-2H3/t9-,10+,11-,12-/m0/s1
InChIKeySQXSNVJOCAPQHL-USZNOCQGSA-N
MW356.30 g/mol
LogP1.12
Rot. Bonds2

About methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 139085136) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID139085136
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Namemethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2C(F)(F)F)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H15F3N2O4/c1-21-13(22)9-10(14(21)23)12(15(24)25-2)20-11(9)7-5-3-4-6-8(7)16(17,18)19/h3-6,9-12,20H,1-2H3/t9-,10+,11-,12-/m0/s1
InChIKeySQXSNVJOCAPQHL-USZNOCQGSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 139085136) is methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2C(F)(F)F)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is SQXSNVJOCAPQHL-USZNOCQGSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-21-13(22)9-10(14(21)23)12(15(24)25-2)20-11(9)7-5-3-4-6-8(7)16(17,18)19/h3-6,9-12,20H,1-2H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 356.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 139085136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).