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

C14H19N3O3 — CID 110480160

IUPAC3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
SMILESCC(c1ccccn1)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C14H19N3O3/c1-11(12-4-2-3-5-15-12)16-6-8-17(9-7-16)13(18)10-14(19)20/h2-5,11H,6-10H2,1H3,(H,19,20)
InChIKeyKAYUAMMYNVYLPY-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.76
Rot. Bonds4

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

3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid (PubChem CID 110480160) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
PubChem CID110480160
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
SMILESCC(c1ccccn1)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C14H19N3O3/c1-11(12-4-2-3-5-15-12)16-6-8-17(9-7-16)13(18)10-14(19)20/h2-5,11H,6-10H2,1H3,(H,19,20)
InChIKeyKAYUAMMYNVYLPY-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid (CID 110480160) is 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid is CC(c1ccccn1)N1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid?
The InChIKey is KAYUAMMYNVYLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(12-4-2-3-5-15-12)16-6-8-17(9-7-16)13(18)10-14(19)20/h2-5,11H,6-10H2,1H3,(H,19,20).
What are the key properties of 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid?
3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 110480160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).