3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid

C17H24N2O3 — CID 5136113

IUPAC3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2,13-16(21)22)12-15(20)19-10-8-18(9-11-19)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,21,22)
InChIKeyWTUFKFOOUNUSPG-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.23
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid

3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid (PubChem CID 5136113) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
PubChem CID5136113
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2,13-16(21)22)12-15(20)19-10-8-18(9-11-19)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,21,22)
InChIKeyWTUFKFOOUNUSPG-UHFFFAOYSA-N
XLogP2.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
3-hydroxy-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 110024245
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione
CID 7318891
5-[4-(dimethylcarbamoyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935437
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone
CID 10900412

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid (CID 5136113) is 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid?
The InChIKey is WTUFKFOOUNUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,13-16(21)22)12-15(20)19-10-8-18(9-11-19)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,21,22).
What are the key properties of 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid?
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 5136113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).