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

C20H19F3N2O5S — CID 146119762

IUPAC(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)30-14-6-8-15(9-7-14)31(28,29)24-11-16-17(12-24)25(19(27)18(16)26)10-13-4-2-1-3-5-13/h1-9,16-18,26H,10-12H2/t16-,17+,18-/m0/s1
InChIKeyFBTPOTXOFWUYPG-KSZLIROESA-N
MW456.44 g/mol
LogP1.98
Rot. Bonds5

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

(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119762) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-hydroxy-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)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119762
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)30-14-6-8-15(9-7-14)31(28,29)24-11-16-17(12-24)25(19(27)18(16)26)10-13-4-2-1-3-5-13/h1-9,16-18,26H,10-12H2/t16-,17+,18-/m0/s1
InChIKeyFBTPOTXOFWUYPG-KSZLIROESA-N
XLogP1.98
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-1-benzyl-3-hydroxy-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)-1-benzyl-3-hydroxy-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)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119762) is (3S,3aS,6aS)-1-benzyl-3-hydroxy-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)-1-benzyl-3-hydroxy-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)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is O=C1[C@@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is FBTPOTXOFWUYPG-KSZLIROESA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-20(22,23)30-14-6-8-15(9-7-14)31(28,29)24-11-16-17(12-24)25(19(27)18(16)26)10-13-4-2-1-3-5-13/h1-9,16-18,26H,10-12H2/t16-,17+,18-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 456.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).