(E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid

C13H20N2O4 — CID 54874821

IUPAC(E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C13H20N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h3-4,11H,1-2,5-10H2,(H,17,18)/b4-3+
InChIKeyFUAOKNMTVKSSLN-ONEGZZNKSA-N
MW268.31 g/mol
LogP-0.05
Rot. Bonds4

About (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid

(E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 54874821) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid
PubChem CID54874821
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C13H20N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h3-4,11H,1-2,5-10H2,(H,17,18)/b4-3+
InChIKeyFUAOKNMTVKSSLN-ONEGZZNKSA-N
XLogP-0.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid (CID 54874821) is (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is FUAOKNMTVKSSLN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H20N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h3-4,11H,1-2,5-10H2,(H,17,18)/b4-3+.
What are the key properties of (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid?
(E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 54874821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).