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

C13H18N2O4 — CID 82855692

IUPAC2,3-dimethyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H18N2O4/c1-8(9(2)13(18)19)12(17)14-5-6-15-10(7-14)3-4-11(15)16/h10H,3-7H2,1-2H3,(H,18,19)
InChIKeyHYCIAYNVQCSOOE-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.24
Rot. Bonds2

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

2,3-dimethyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (PubChem CID 82855692) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2,3-dimethyl-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 Name2,3-dimethyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
PubChem CID82855692
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2,3-dimethyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H18N2O4/c1-8(9(2)13(18)19)12(17)14-5-6-15-10(7-14)3-4-11(15)16/h10H,3-7H2,1-2H3,(H,18,19)
InChIKeyHYCIAYNVQCSOOE-UHFFFAOYSA-N
XLogP0.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.24
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 2,3-dimethyl-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 2,3-dimethyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (CID 82855692) is 2,3-dimethyl-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 2,3-dimethyl-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 2,3-dimethyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2,3-dimethyl-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 HYCIAYNVQCSOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(9(2)13(18)19)12(17)14-5-6-15-10(7-14)3-4-11(15)16/h10H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
2,3-dimethyl-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 266.30 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-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 82855692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).