3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid

C19H25N3O5 — CID 67657410

IUPAC3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid
SMILESCC(=O)C(Oc1ccccc1)(C(=O)O)N1CCN(C2CCNCC2)CC1=O
InChIInChI=1S/C19H25N3O5/c1-14(23)19(18(25)26,27-16-5-3-2-4-6-16)22-12-11-21(13-17(22)24)15-7-9-20-10-8-15/h2-6,15,20H,7-13H2,1H3,(H,25,26)
InChIKeyOPLRPGNHSMQLQA-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.33
Rot. Bonds6

About 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid

3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid (PubChem CID 67657410) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid.

Molecular Properties

Compound Name3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid
PubChem CID67657410
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid
SMILESCC(=O)C(Oc1ccccc1)(C(=O)O)N1CCN(C2CCNCC2)CC1=O
InChIInChI=1S/C19H25N3O5/c1-14(23)19(18(25)26,27-16-5-3-2-4-6-16)22-12-11-21(13-17(22)24)15-7-9-20-10-8-15/h2-6,15,20H,7-13H2,1H3,(H,25,26)
InChIKeyOPLRPGNHSMQLQA-UHFFFAOYSA-N
XLogP0.33
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dioxo-4-piperidin-4-ylpiperazin-1-yl)-3-oxo-2-phenoxybutanoic acid;hydrochloride
CID 67657517
2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride
CID 67598783
phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate
CID 67598798
2-piperidin-4-yl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 82582144
[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate
CID 70203770
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
ethane;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 145305613
1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one
CID 173316684
2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one
CID 59731888
2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride
CID 18408910
2-[1-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]oxyacetic acid
CID 18971570
1-(4-methoxyphenyl)-4-piperidin-4-ylpiperazine;dihydrochloride
CID 175654296

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid?
The IUPAC name of 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid (CID 67657410) is 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid.
What is the SMILES notation for 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid?
The canonical SMILES for 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid is CC(=O)C(Oc1ccccc1)(C(=O)O)N1CCN(C2CCNCC2)CC1=O.
What is the InChIKey of 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid?
The InChIKey is OPLRPGNHSMQLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-14(23)19(18(25)26,27-16-5-3-2-4-6-16)22-12-11-21(13-17(22)24)15-7-9-20-10-8-15/h2-6,15,20H,7-13H2,1H3,(H,25,26).
What are the key properties of 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid?
3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid has a molecular weight of 375.43 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid is sourced from PubChem (CID 67657410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).