2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C17H22N2O2 — CID 82856385

IUPAC2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCC(C(=O)c1ccccc1)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C17H22N2O2/c1-2-15(17(21)13-6-4-3-5-7-13)18-10-11-19-14(12-18)8-9-16(19)20/h3-7,14-15H,2,8-12H2,1H3
InChIKeyMYCJLEKFGJZGJD-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.95
Rot. Bonds4

About 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82856385) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82856385
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCC(C(=O)c1ccccc1)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C17H22N2O2/c1-2-15(17(21)13-6-4-3-5-7-13)18-10-11-19-14(12-18)8-9-16(19)20/h3-7,14-15H,2,8-12H2,1H3
InChIKeyMYCJLEKFGJZGJD-UHFFFAOYSA-N
XLogP1.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82856385) is 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CCC(C(=O)c1ccccc1)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is MYCJLEKFGJZGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-15(17(21)13-6-4-3-5-7-13)18-10-11-19-14(12-18)8-9-16(19)20/h3-7,14-15H,2,8-12H2,1H3.
What are the key properties of 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 286.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-phenylbutan-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82856385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).