2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H22N2O3 — CID 112605617

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)(C)OCC(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-9-12(17)14-6-7-15-10(8-14)4-5-11(15)16/h10H,4-9H2,1-3H3
InChIKeyKFPFKJQTNDKIEQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.63
Rot. Bonds2

About 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 112605617) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID112605617
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)(C)OCC(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-9-12(17)14-6-7-15-10(8-14)4-5-11(15)16/h10H,4-9H2,1-3H3
InChIKeyKFPFKJQTNDKIEQ-UHFFFAOYSA-N
XLogP0.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 112605617) is 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CC(C)(C)OCC(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is KFPFKJQTNDKIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-9-12(17)14-6-7-15-10(8-14)4-5-11(15)16/h10H,4-9H2,1-3H3.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 254.33 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 112605617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).