(3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C13H13F3N2O4S — CID 146045890

IUPAC(3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]2N1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)22-9-1-3-10(4-2-9)23(20,21)18-6-8-5-12(19)17-11(8)7-18/h1-4,8,11H,5-7H2,(H,17,19)/t8-,11+/m0/s1
InChIKeyDPXGZQJJXGKCCU-GZMMTYOYSA-N
MW350.32 g/mol
LogP1.09
Rot. Bonds3

About (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 146045890) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID146045890
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name(3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]2N1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)22-9-1-3-10(4-2-9)23(20,21)18-6-8-5-12(19)17-11(8)7-18/h1-4,8,11H,5-7H2,(H,17,19)/t8-,11+/m0/s1
InChIKeyDPXGZQJJXGKCCU-GZMMTYOYSA-N
XLogP1.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 146045890) is (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is O=C1C[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]2N1.
What is the InChIKey of (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is DPXGZQJJXGKCCU-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c14-13(15,16)22-9-1-3-10(4-2-9)23(20,21)18-6-8-5-12(19)17-11(8)7-18/h1-4,8,11H,5-7H2,(H,17,19)/t8-,11+/m0/s1.
What are the key properties of (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 350.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 146045890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).