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

C14H15F3N2O5S — CID 146119702

IUPAC(3S,3aS,6aS)-3-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C14H15F3N2O5S/c1-18-11-7-19(6-10(11)12(20)13(18)21)25(22,23)9-4-2-8(3-5-9)24-14(15,16)17/h2-5,10-12,20H,6-7H2,1H3/t10-,11+,12-/m0/s1
InChIKeyRRVHOOQYUKEWBW-TUAOUCFPSA-N
MW380.34 g/mol
LogP0.41
Rot. Bonds3

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

(3S,3aS,6aS)-3-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119702) has the molecular formula C14H15F3N2O5S and a molecular weight of 380.34 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-hydroxy-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-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119702
Molecular FormulaC14H15F3N2O5S
Molecular Weight380.34 g/mol
Exact Mass380.07
IUPAC Name(3S,3aS,6aS)-3-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C14H15F3N2O5S/c1-18-11-7-19(6-10(11)12(20)13(18)21)25(22,23)9-4-2-8(3-5-9)24-14(15,16)17/h2-5,10-12,20H,6-7H2,1H3/t10-,11+,12-/m0/s1
InChIKeyRRVHOOQYUKEWBW-TUAOUCFPSA-N
XLogP0.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-3-hydroxy-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-hydroxy-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-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119702) is (3S,3aS,6aS)-3-hydroxy-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-hydroxy-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-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is RRVHOOQYUKEWBW-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H15F3N2O5S/c1-18-11-7-19(6-10(11)12(20)13(18)21)25(22,23)9-4-2-8(3-5-9)24-14(15,16)17/h2-5,10-12,20H,6-7H2,1H3/t10-,11+,12-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-hydroxy-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-hydroxy-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 380.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-hydroxy-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 146119702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).