[(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate

C13H20N2O4 — CID 170990517

IUPAC[(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2C1
InChIInChI=1S/C13H20N2O4/c1-7(2)4-10-13(18)15-6-9(19-8(3)16)5-11(15)12(17)14-10/h7,9-11H,4-6H2,1-3H3,(H,14,17)/t9-,10+,11+/m1/s1
InChIKeyWLYUQZZITXMTRS-VWYCJHECSA-N
MW268.31 g/mol
LogP0.06
Rot. Bonds3

About [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate

[(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate (PubChem CID 170990517) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate.

Molecular Properties

Compound Name[(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate
PubChem CID170990517
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2C1
InChIInChI=1S/C13H20N2O4/c1-7(2)4-10-13(18)15-6-9(19-8(3)16)5-11(15)12(17)14-10/h7,9-11H,4-6H2,1-3H3,(H,14,17)/t9-,10+,11+/m1/s1
InChIKeyWLYUQZZITXMTRS-VWYCJHECSA-N
XLogP0.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate?
The IUPAC name of [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate (CID 170990517) is [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate.
What is the SMILES notation for [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate?
The canonical SMILES for [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2C1.
What is the InChIKey of [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate?
The InChIKey is WLYUQZZITXMTRS-VWYCJHECSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7(2)4-10-13(18)15-6-9(19-8(3)16)5-11(15)12(17)14-10/h7,9-11H,4-6H2,1-3H3,(H,14,17)/t9-,10+,11+/m1/s1.
What are the key properties of [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate?
[(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl] acetate is sourced from PubChem (CID 170990517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).