(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid

C14H17N3O3 — CID 60949229

IUPAC(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H17N3O3/c18-13(3-4-14(19)20)17-8-6-16(7-9-17)11-12-2-1-5-15-10-12/h1-5,10H,6-9,11H2,(H,19,20)/b4-3+
InChIKeyHWFHGDFZPVLLOM-ONEGZZNKSA-N
MW275.31 g/mol
LogP0.37
Rot. Bonds4

About (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid

(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 60949229) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
PubChem CID60949229
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H17N3O3/c18-13(3-4-14(19)20)17-8-6-16(7-9-17)11-12-2-1-5-15-10-12/h1-5,10H,6-9,11H2,(H,19,20)/b4-3+
InChIKeyHWFHGDFZPVLLOM-ONEGZZNKSA-N
XLogP0.37
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid with MolForge

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Related Compounds

benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47139414
1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
CID 56819704
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
[1-(3-methylphenyl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56818478

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid (CID 60949229) is (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is HWFHGDFZPVLLOM-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13(3-4-14(19)20)17-8-6-16(7-9-17)11-12-2-1-5-15-10-12/h1-5,10H,6-9,11H2,(H,19,20)/b4-3+.
What are the key properties of (E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid?
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 275.31 g/mol, XLogP of 0.37, 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-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 60949229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).