(4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C15H17F3N2O4S — CID 56775327

IUPAC(4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H]2C1
InChIInChI=1S/C15H17F3N2O4S/c1-25(22,23)19-7-12-13(8-19)24-9-14(21)20(12)6-10-3-2-4-11(5-10)15(16,17)18/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyMAXOWCJCFDKQEN-OLZOCXBDSA-N
MW378.37 g/mol
LogP1.08
Rot. Bonds3

About (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775327) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775327
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name(4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H]2C1
InChIInChI=1S/C15H17F3N2O4S/c1-25(22,23)19-7-12-13(8-19)24-9-14(21)20(12)6-10-3-2-4-11(5-10)15(16,17)18/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyMAXOWCJCFDKQEN-OLZOCXBDSA-N
XLogP1.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775327) is (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MAXOWCJCFDKQEN-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-25(22,23)19-7-12-13(8-19)24-9-14(21)20(12)6-10-3-2-4-11(5-10)15(16,17)18/h2-5,12-13H,6-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 378.37 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-methylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).