2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid

C14H19N3O3 — CID 114897633

IUPAC2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H19N3O3/c1-11(14(19)20)13(18)17-7-5-16(6-8-17)10-12-3-2-4-15-9-12/h2-4,9,11H,5-8,10H2,1H3,(H,19,20)
InChIKeyXVNFQVFIHOQBOA-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.45
Rot. Bonds4

About 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid

2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 114897633) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID114897633
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H19N3O3/c1-11(14(19)20)13(18)17-7-5-16(6-8-17)10-12-3-2-4-15-9-12/h2-4,9,11H,5-8,10H2,1H3,(H,19,20)
InChIKeyXVNFQVFIHOQBOA-UHFFFAOYSA-N
XLogP0.45
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
N-[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]furan-2-carboxamide
CID 134045047
4-tert-butyl-N-[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 134035755
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 91836246
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19574201
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
CID 110753929
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid (CID 114897633) is 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)C(=O)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is XVNFQVFIHOQBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(14(19)20)13(18)17-7-5-16(6-8-17)10-12-3-2-4-15-9-12/h2-4,9,11H,5-8,10H2,1H3,(H,19,20).
What are the key properties of 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid?
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 114897633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).