(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid

C13H16N2O4 — CID 54874934

IUPAC(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C13H16N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h1-4,9H,5-8,10H2,(H,17,18)/b4-3+
InChIKeyUSSBAPSRETUWCB-ONEGZZNKSA-N
MW264.28 g/mol
LogP0.56
Rot. Bonds4

About (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 54874934) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID54874934
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C13H16N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h1-4,9H,5-8,10H2,(H,17,18)/b4-3+
InChIKeyUSSBAPSRETUWCB-ONEGZZNKSA-N
XLogP0.56
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-3-(2-chlorophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 19572378
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86913295
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 1131695
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 60954103
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 46547105
(5-bromofuran-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154835228
2-amino-2-ethyl-1-[4-(furan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 79810335
1-[4-(furan-2-ylmethyl)piperazin-1-yl]nonane-1,8-dione
CID 75394752
2-(2-bromophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073906

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 54874934) is (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is USSBAPSRETUWCB-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h1-4,9H,5-8,10H2,(H,17,18)/b4-3+.
What are the key properties of (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54874934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).