4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid

C12H16N2O4 — CID 79940642

IUPAC4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CC(=O)N2CCCC2C1=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(12(17)18)4-6-13-7-10(15)14-5-2-3-9(14)11(13)16/h4,9H,2-3,5-7H2,1H3,(H,17,18)
InChIKeyCZPCTOWXEYJYDO-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.15
Rot. Bonds3

About 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid

4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid (PubChem CID 79940642) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid
PubChem CID79940642
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CC(=O)N2CCCC2C1=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(12(17)18)4-6-13-7-10(15)14-5-2-3-9(14)11(13)16/h4,9H,2-3,5-7H2,1H3,(H,17,18)
InChIKeyCZPCTOWXEYJYDO-UHFFFAOYSA-N
XLogP-0.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid (CID 79940642) is 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid is CC(=CCN1CC(=O)N2CCCC2C1=O)C(=O)O.
What is the InChIKey of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid?
The InChIKey is CZPCTOWXEYJYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(12(17)18)4-6-13-7-10(15)14-5-2-3-9(14)11(13)16/h4,9H,2-3,5-7H2,1H3,(H,17,18).
What are the key properties of 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid?
4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 79940642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).