3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid

C16H22N2O3 — CID 114897065

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCc1cccc(N2CCN(C(=O)C(C)C(=O)O)CC2)c1C
InChIInChI=1S/C16H22N2O3/c1-11-5-4-6-14(12(11)2)17-7-9-18(10-8-17)15(19)13(3)16(20)21/h4-6,13H,7-10H2,1-3H3,(H,20,21)
InChIKeyPTWLKSKAOVABAX-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.67
Rot. Bonds3

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 114897065) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID114897065
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCc1cccc(N2CCN(C(=O)C(C)C(=O)O)CC2)c1C
InChIInChI=1S/C16H22N2O3/c1-11-5-4-6-14(12(11)2)17-7-9-18(10-8-17)15(19)13(3)16(20)21/h4-6,13H,7-10H2,1-3H3,(H,20,21)
InChIKeyPTWLKSKAOVABAX-UHFFFAOYSA-N
XLogP1.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methylamino)propan-1-one
CID 60719002
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119828404
4-(2,3-dimethylphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 1305709
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 7494519
3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 167900859
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid (CID 114897065) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid is Cc1cccc(N2CCN(C(=O)C(C)C(=O)O)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is PTWLKSKAOVABAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-4-6-14(12(11)2)17-7-9-18(10-8-17)15(19)13(3)16(20)21/h4-6,13H,7-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).