2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C16H20N2O3 — CID 116693206

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

2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 116693206) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

• Compound Name: 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
• PubChem CID: 116693206
• Molecular Formula: C16H20N2O3
• Molecular Weight: 288.35 g/mol
• Exact Mass: 288.15
• IUPAC Name: 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
• SMILES: O=C1C2CCCN2C(=O)CN1CCC(O)c1ccccc1
• InChI: InChI=1S/C16H20N2O3/c19-14(12-5-2-1-3-6-12)8-10-17-11-15(20)18-9-4-7-13(18)16(17)21/h1-3,5-6,13-14,19H,4,7-11H2
• InChIKey: CPOSBEULLFGBTE-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.35
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

The IUPAC name of 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 116693206) is 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

What is the SMILES notation for 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

The canonical SMILES for 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1C2CCCN2C(=O)CN1CCC(O)c1ccccc1.

What is the InChIKey of 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

The InChIKey is CPOSBEULLFGBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-14(12-5-2-1-3-6-12)8-10-17-11-15(20)18-9-4-7-13(18)16(17)21/h1-3,5-6,13-14,19H,4,7-11H2.

What are the key properties of 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 288.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 116693206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).