methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate

C12H19N3O4 — CID 95121942

IUPACmethyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN2CCNC(=O)[C@@H]2C1
InChIInChI=1S/C12H19N3O4/c1-19-11(17)3-2-10(16)15-7-6-14-5-4-13-12(18)9(14)8-15/h9H,2-8H2,1H3,(H,13,18)/t9-/m0/s1
InChIKeyLUAHQZLXOAACPB-VIFPVBQESA-N
MW269.30 g/mol
LogP-1.42
Rot. Bonds3

About methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate

methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate (PubChem CID 95121942) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate
PubChem CID95121942
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN2CCNC(=O)[C@@H]2C1
InChIInChI=1S/C12H19N3O4/c1-19-11(17)3-2-10(16)15-7-6-14-5-4-13-12(18)9(14)8-15/h9H,2-8H2,1H3,(H,13,18)/t9-/m0/s1
InChIKeyLUAHQZLXOAACPB-VIFPVBQESA-N
XLogP-1.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate (CID 95121942) is methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN2CCNC(=O)[C@@H]2C1.
What is the InChIKey of methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate?
The InChIKey is LUAHQZLXOAACPB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O4/c1-19-11(17)3-2-10(16)15-7-6-14-5-4-13-12(18)9(14)8-15/h9H,2-8H2,1H3,(H,13,18)/t9-/m0/s1.
What are the key properties of methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate?
methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate has a molecular weight of 269.30 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 95121942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).