(3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C15H17F3N2O5S — CID 146120040

IUPAC(3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C15H17F3N2O5S/c1-19-12-8-20(7-11(12)13(24-2)14(19)21)26(22,23)10-5-3-9(4-6-10)25-15(16,17)18/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyJVIUAKPAPMVJNF-XQQFMLRXSA-N
MW394.37 g/mol
LogP1.06
Rot. Bonds4

About (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146120040) has the molecular formula C15H17F3N2O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146120040
Molecular FormulaC15H17F3N2O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Name(3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C15H17F3N2O5S/c1-19-12-8-20(7-11(12)13(24-2)14(19)21)26(22,23)10-5-3-9(4-6-10)25-15(16,17)18/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyJVIUAKPAPMVJNF-XQQFMLRXSA-N
XLogP1.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146120040) is (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(C)[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is JVIUAKPAPMVJNF-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H17F3N2O5S/c1-19-12-8-20(7-11(12)13(24-2)14(19)21)26(22,23)10-5-3-9(4-6-10)25-15(16,17)18/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 394.37 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-methoxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146120040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).