methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate

C11H16N4O5 — CID 12870307

IUPACmethyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate
SMILESCOC(=O)CN1CCN2CC(=O)NC(=O)[C@H]2[C@H]1C(N)=O
InChIInChI=1S/C11H16N4O5/c1-20-7(17)5-15-3-2-14-4-6(16)13-11(19)9(14)8(15)10(12)18/h8-9H,2-5H2,1H3,(H2,12,18)(H,13,16,19)/t8-,9+/m0/s1
InChIKeyJTULGOHTAWSEAS-DTWKUNHWSA-N
MW284.27 g/mol
LogP-3.34
Rot. Bonds3

About methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate

methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate (PubChem CID 12870307) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate
PubChem CID12870307
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Namemethyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate
SMILESCOC(=O)CN1CCN2CC(=O)NC(=O)[C@H]2[C@H]1C(N)=O
InChIInChI=1S/C11H16N4O5/c1-20-7(17)5-15-3-2-14-4-6(16)13-11(19)9(14)8(15)10(12)18/h8-9H,2-5H2,1H3,(H2,12,18)(H,13,16,19)/t8-,9+/m0/s1
InChIKeyJTULGOHTAWSEAS-DTWKUNHWSA-N
XLogP-3.34
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-3.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,9aS)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate
CID 44276057
methyl 4-oxo-4-(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)butanoate
CID 50953138
Dimethyl cis-2,3-Dicarbamoyl-1,4-piperazinediacetate
CID 12870303
2-(1-Carbamoyl-1-methyl-7,9-dioxo-3,4,6,9a-tetrahydropyrazino[1,2-a]pyrazin-2-yl)acetic acid
CID 67913608
methyl 2-[(1R,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate
CID 67913611
Methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate
CID 54874546
methyl 4-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate
CID 95121942
methyl 4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-4-oxobutanoate
CID 95121943
Methyl 2-[4-(5-oxopiperazine-2-carbonyl)piperazin-1-yl]acetate
CID 107435401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate (CID 12870307) is methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate is COC(=O)CN1CCN2CC(=O)NC(=O)[C@H]2[C@H]1C(N)=O.
What is the InChIKey of methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate?
The InChIKey is JTULGOHTAWSEAS-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-20-7(17)5-15-3-2-14-4-6(16)13-11(19)9(14)8(15)10(12)18/h8-9H,2-5H2,1H3,(H2,12,18)(H,13,16,19)/t8-,9+/m0/s1.
What are the key properties of methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate?
methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate has a molecular weight of 284.27 g/mol, XLogP of -3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,9aR)-1-carbamoyl-7,9-dioxo-3,4,6,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]acetate is sourced from PubChem (CID 12870307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).