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

C13H22N2O3 — CID 82862867

IUPACmethyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H22N2O3/c1-9(13(17)18-3)10(2)14-6-7-15-11(8-14)4-5-12(15)16/h9-11H,4-8H2,1-3H3
InChIKeyOIVFLPRJETVLNF-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.49
Rot. Bonds3

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

methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate (PubChem CID 82862867) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate
PubChem CID82862867
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H22N2O3/c1-9(13(17)18-3)10(2)14-6-7-15-11(8-14)4-5-12(15)16/h9-11H,4-8H2,1-3H3
InChIKeyOIVFLPRJETVLNF-UHFFFAOYSA-N
XLogP0.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate?
The IUPAC name of methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate (CID 82862867) is methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate?
The canonical SMILES for methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate is COC(=O)C(C)C(C)N1CCN2C(=O)CCC2C1.
What is the InChIKey of methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate?
The InChIKey is OIVFLPRJETVLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(13(17)18-3)10(2)14-6-7-15-11(8-14)4-5-12(15)16/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate?
methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate has a molecular weight of 254.33 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate is sourced from PubChem (CID 82862867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).