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

C13H14N2O3 — CID 162864463

IUPAC(3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](c2ccc(O)cc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)/t10-,11-/m0/s1
InChIKeyYRAFZFCIBRUNBN-QWRGUYRKSA-N
MW246.27 g/mol
LogP0.55
Rot. Bonds1

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

(3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 162864463) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID162864463
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](c2ccc(O)cc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)/t10-,11-/m0/s1
InChIKeyYRAFZFCIBRUNBN-QWRGUYRKSA-N
XLogP0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 162864463) is (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](c2ccc(O)cc2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YRAFZFCIBRUNBN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)/t10-,11-/m0/s1.
What are the key properties of (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 246.27 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 162864463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).