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

C12H20N2O4 — CID 82862576

IUPACmethyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCOC(=O)C(C)(O)CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H20N2O4/c1-12(17,11(16)18-2)8-13-5-6-14-9(7-13)3-4-10(14)15/h9,17H,3-8H2,1-2H3
InChIKeyUQZLVBCSXVHVAB-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.78
Rot. Bonds3

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

methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate (PubChem CID 82862576) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
PubChem CID82862576
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCOC(=O)C(C)(O)CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H20N2O4/c1-12(17,11(16)18-2)8-13-5-6-14-9(7-13)3-4-10(14)15/h9,17H,3-8H2,1-2H3
InChIKeyUQZLVBCSXVHVAB-UHFFFAOYSA-N
XLogP-0.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate (CID 82862576) is methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate is COC(=O)C(C)(O)CN1CCN2C(=O)CCC2C1.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The InChIKey is UQZLVBCSXVHVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(17,11(16)18-2)8-13-5-6-14-9(7-13)3-4-10(14)15/h9,17H,3-8H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate has a molecular weight of 256.30 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate is sourced from PubChem (CID 82862576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).