2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride

C19H24ClN3O6 — CID 67657517

IUPAC2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride
SMILESCC(=O)C(Oc1ccccc1)(C(=O)O)N1CCN(C2CCNCC2)C(=O)C1=O.Cl
InChIInChI=1S/C19H23N3O6.ClH/c1-13(23)19(18(26)27,28-15-5-3-2-4-6-15)22-12-11-21(16(24)17(22)25)14-7-9-20-10-8-14;/h2-6,14,20H,7-12H2,1H3,(H,26,27);1H
InChIKeyVOTITBWVSPJXKT-UHFFFAOYSA-N
MW425.87 g/mol
LogP0.28
Rot. Bonds6

About 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride

2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride (PubChem CID 67657517) has the molecular formula C19H24ClN3O6 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride
PubChem CID67657517
Molecular FormulaC19H24ClN3O6
Molecular Weight425.87 g/mol
Exact Mass425.14
IUPAC Name2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride
SMILESCC(=O)C(Oc1ccccc1)(C(=O)O)N1CCN(C2CCNCC2)C(=O)C1=O.Cl
InChIInChI=1S/C19H23N3O6.ClH/c1-13(23)19(18(26)27,28-15-5-3-2-4-6-15)22-12-11-21(16(24)17(22)25)14-7-9-20-10-8-14;/h2-6,14,20H,7-12H2,1H3,(H,26,27);1H
InChIKeyVOTITBWVSPJXKT-UHFFFAOYSA-N
XLogP0.28
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride?
The IUPAC name of 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride (CID 67657517) is 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride.
What is the SMILES notation for 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride?
The canonical SMILES for 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride is CC(=O)C(Oc1ccccc1)(C(=O)O)N1CCN(C2CCNCC2)C(=O)C1=O.Cl.
What is the InChIKey of 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride?
The InChIKey is VOTITBWVSPJXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6.ClH/c1-13(23)19(18(26)27,28-15-5-3-2-4-6-15)22-12-11-21(16(24)17(22)25)14-7-9-20-10-8-14;/h2-6,14,20H,7-12H2,1H3,(H,26,27);1H.
What are the key properties of 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride?
2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride has a molecular weight of 425.87 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride is sourced from PubChem (CID 67657517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).