(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C14H14F2N2O2 — CID 110876241

IUPAC(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(Cc3cc(F)ccc3F)C[C@H]2C1=O
InChIInChI=1S/C14H14F2N2O2/c1-17-13(19)10-6-18(7-11(10)14(17)20)5-8-4-9(15)2-3-12(8)16/h2-4,10-11H,5-7H2,1H3/t10-,11+
InChIKeyYKWVDUOSTAHVMF-PHIMTYICSA-N
MW280.27 g/mol
LogP1.01
Rot. Bonds2

About (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 110876241) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID110876241
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(Cc3cc(F)ccc3F)C[C@H]2C1=O
InChIInChI=1S/C14H14F2N2O2/c1-17-13(19)10-6-18(7-11(10)14(17)20)5-8-4-9(15)2-3-12(8)16/h2-4,10-11H,5-7H2,1H3/t10-,11+
InChIKeyYKWVDUOSTAHVMF-PHIMTYICSA-N
XLogP1.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 110876241) is (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CN1C(=O)[C@H]2CN(Cc3cc(F)ccc3F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is YKWVDUOSTAHVMF-PHIMTYICSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-17-13(19)10-6-18(7-11(10)14(17)20)5-8-4-9(15)2-3-12(8)16/h2-4,10-11H,5-7H2,1H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 280.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 110876241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).