2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid

C₁₂H₁₄N₂O₆ — CID 151904152

About 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid

2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 151904152) has the molecular formula C₁₂H₁₄N₂O₆ and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• PubChem CID: 151904152
• Molecular Formula: C₁₂H₁₄N₂O₆
• Molecular Weight: 282.25 g/mol
• Exact Mass: 282.09
• IUPAC Name: 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• SMILES: O=CC=C(C(=O)O)N1CCN(C(=CC=O)C(=O)O)CC1
• InChI: InChI=1S/C12H14N2O6/c15-7-1-9(11(17)18)13-3-5-14(6-4-13)10(2-8-16)12(19)20/h1-2,7-8H,3-6H2,(H,17,18)(H,19,20)
• InChIKey: STJOFNDVWXXJHX-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.25
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid?

The IUPAC name of 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 151904152) is 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

What is the SMILES notation for 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid?

The canonical SMILES for 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid is O=CC=C(C(=O)O)N1CCN(C(=CC=O)C(=O)O)CC1.

What is the InChIKey of 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid?

The InChIKey is STJOFNDVWXXJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-7-1-9(11(17)18)13-3-5-14(6-4-13)10(2-8-16)12(19)20/h1-2,7-8H,3-6H2,(H,17,18)(H,19,20).

What are the key properties of 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid?

2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 282.25 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 151904152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151904152 — identifiers, structure, computed properties (public domain)

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