(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid

C11H14N2O4 — CID 82857061

IUPAC(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C11H14N2O4/c14-9(3-4-11(16)17)12-5-6-13-8(7-12)1-2-10(13)15/h3-4,8H,1-2,5-7H2,(H,16,17)/b4-3+
InChIKeyLYCOQWMXJQMOIF-ONEGZZNKSA-N
MW238.24 g/mol
LogP-0.54
Rot. Bonds2

About (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid

(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (PubChem CID 82857061) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
PubChem CID82857061
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C11H14N2O4/c14-9(3-4-11(16)17)12-5-6-13-8(7-12)1-2-10(13)15/h3-4,8H,1-2,5-7H2,(H,16,17)/b4-3+
InChIKeyLYCOQWMXJQMOIF-ONEGZZNKSA-N
XLogP-0.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.54
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 (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (CID 82857061) is (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The InChIKey is LYCOQWMXJQMOIF-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-9(3-4-11(16)17)12-5-6-13-8(7-12)1-2-10(13)15/h3-4,8H,1-2,5-7H2,(H,16,17)/b4-3+.
What are the key properties of (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is sourced from PubChem (CID 82857061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).