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

C12H14N2O6 — CID 151904152

IUPAC2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=CC=C(C(=O)O)N1CCN(C(=CC=O)C(=O)O)CC1
InChIInChI=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)
InChIKeySTJOFNDVWXXJHX-UHFFFAOYSA-N
MW282.25 g/mol
LogP-1.06
Rot. Bonds6

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 Name2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID151904152
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[4-(1-carboxy-3-oxoprop-1-enyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=CC=C(C(=O)O)N1CCN(C(=CC=O)C(=O)O)CC1
InChIInChI=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)
InChIKeySTJOFNDVWXXJHX-UHFFFAOYSA-N
XLogP-1.06
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).