(3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C11H18N2O3 — CID 54671997

IUPAC(3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O
InChIInChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15)/t7-,8-,9+/m0/s1
InChIKeyHPHCHBVVCGFPNC-XHNCKOQMSA-N
MW226.28 g/mol
LogP-0.16
Rot. Bonds2

About (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 54671997) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID54671997
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O
InChIInChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15)/t7-,8-,9+/m0/s1
InChIKeyHPHCHBVVCGFPNC-XHNCKOQMSA-N
XLogP-0.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 54671997) is (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O.
What is the InChIKey of (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is HPHCHBVVCGFPNC-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15)/t7-,8-,9+/m0/s1.
What are the key properties of (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 226.28 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 54671997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).