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

C12H15N3O5 — CID 82864074

IUPAC(E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H15N3O5/c16-9(2-4-11(18)19)13-12(20)14-5-6-15-8(7-14)1-3-10(15)17/h2,4,8H,1,3,5-7H2,(H,18,19)(H,13,16,20)/b4-2+
InChIKeyDBUHMFYASYZTED-DUXPYHPUSA-N
MW281.27 g/mol
LogP-0.83
Rot. Bonds2

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

(E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid (PubChem CID 82864074) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid
PubChem CID82864074
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H15N3O5/c16-9(2-4-11(18)19)13-12(20)14-5-6-15-8(7-14)1-3-10(15)17/h2,4,8H,1,3,5-7H2,(H,18,19)(H,13,16,20)/b4-2+
InChIKeyDBUHMFYASYZTED-DUXPYHPUSA-N
XLogP-0.83
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]pyrazine-2-carbonyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid (CID 82864074) is (E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]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]pyrazine-2-carbonyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=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]pyrazine-2-carbonyl)amino]but-2-enoic acid?
The InChIKey is DBUHMFYASYZTED-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-9(2-4-11(18)19)13-12(20)14-5-6-15-8(7-14)1-3-10(15)17/h2,4,8H,1,3,5-7H2,(H,18,19)(H,13,16,20)/b4-2+.
What are the key properties of (E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]but-2-enoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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]pyrazine-2-carbonyl)amino]but-2-enoic acid is sourced from PubChem (CID 82864074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).