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

C13H16N2O4S — CID 56775198

IUPAC(4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C13H16N2O4S/c1-20(17,18)14-7-11-12(8-14)19-9-13(16)15(11)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyFDAPMEYFMPEYHE-NEPJUHHUSA-N
MW296.35 g/mol
LogP0.06
Rot. Bonds2

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

(4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775198) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775198
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C13H16N2O4S/c1-20(17,18)14-7-11-12(8-14)19-9-13(16)15(11)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyFDAPMEYFMPEYHE-NEPJUHHUSA-N
XLogP0.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.06
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-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775198) is (4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CS(=O)(=O)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is FDAPMEYFMPEYHE-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20(17,18)14-7-11-12(8-14)19-9-13(16)15(11)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 296.35 g/mol, XLogP of 0.06, 2 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-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).