(4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C12H22N2O4S — CID 97402730

IUPAC(4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCS(=O)(=O)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC(C)C
InChIInChI=1S/C12H22N2O4S/c1-4-19(16,17)13-6-10-11(7-13)18-8-12(15)14(10)5-9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyIIMIHNZLCKYDPQ-GHMZBOCLSA-N
MW290.38 g/mol
LogP-0.10
Rot. Bonds4

About (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402730) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402730
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name(4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCS(=O)(=O)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC(C)C
InChIInChI=1S/C12H22N2O4S/c1-4-19(16,17)13-6-10-11(7-13)18-8-12(15)14(10)5-9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyIIMIHNZLCKYDPQ-GHMZBOCLSA-N
XLogP-0.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402730) is (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CCS(=O)(=O)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC(C)C.
What is the InChIKey of (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is IIMIHNZLCKYDPQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-4-19(16,17)13-6-10-11(7-13)18-8-12(15)14(10)5-9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 290.38 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-ethylsulfonyl-4-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).