(E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid

C12H14N2O6 — CID 717779

IUPAC(E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H14N2O6/c15-9(1-3-11(17)18)13-5-7-14(8-6-13)10(16)2-4-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)/b3-1+,4-2+
InChIKeyHOIDOFIZVWXXMG-ZPUQHVIOSA-N
MW282.25 g/mol
LogP-1.06
Rot. Bonds4

About (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 717779) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID717779
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H14N2O6/c15-9(1-3-11(17)18)13-5-7-14(8-6-13)10(16)2-4-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)/b3-1+,4-2+
InChIKeyHOIDOFIZVWXXMG-ZPUQHVIOSA-N
XLogP-1.06
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 ≤ 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-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid (CID 717779) is (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is HOIDOFIZVWXXMG-ZPUQHVIOSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-9(1-3-11(17)18)13-5-7-14(8-6-13)10(16)2-4-12(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)/b3-1+,4-2+.
What are the key properties of (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 282.25 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(E)-3-carboxyprop-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 717779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).