(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione

C13H14N2O2 — CID 57397356

IUPAC(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H](c2ccccc2)N2CCC[C@@H]12
InChIInChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)11(13(17)14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16,17)/t10-,11+/m0/s1
InChIKeyHBBMDAQPPJMYRZ-WDEREUQCSA-N
MW230.27 g/mol
LogP0.85
Rot. Bonds1

About (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione

(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (PubChem CID 57397356) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
PubChem CID57397356
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H](c2ccccc2)N2CCC[C@@H]12
InChIInChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)11(13(17)14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16,17)/t10-,11+/m0/s1
InChIKeyHBBMDAQPPJMYRZ-WDEREUQCSA-N
XLogP0.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The IUPAC name of (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (CID 57397356) is (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.
What is the SMILES notation for (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The canonical SMILES for (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is O=C1NC(=O)[C@@H](c2ccccc2)N2CCC[C@@H]12.
What is the InChIKey of (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The InChIKey is HBBMDAQPPJMYRZ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)11(13(17)14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16,17)/t10-,11+/m0/s1.
What are the key properties of (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione has a molecular weight of 230.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is sourced from PubChem (CID 57397356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).