3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate

C16H21N2O3- — CID 2051651

IUPAC3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate
SMILESCc1cc(C)c(N2CCN(C(=O)CC(=O)[O-])CC2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-11-8-12(2)16(13(3)9-11)18-6-4-17(5-7-18)14(19)10-15(20)21/h8-9H,4-7,10H2,1-3H3,(H,20,21)/p-1
InChIKeyCMSYFMIKTKYZPN-UHFFFAOYSA-M
MW289.36 g/mol
LogP0.40
Rot. Bonds3

About 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate

3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate (PubChem CID 2051651) has the molecular formula C16H21N2O3- and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Name3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate
PubChem CID2051651
Molecular FormulaC16H21N2O3-
Molecular Weight289.36 g/mol
Exact Mass289.16
IUPAC Name3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate
SMILESCc1cc(C)c(N2CCN(C(=O)CC(=O)[O-])CC2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-11-8-12(2)16(13(3)9-11)18-6-4-17(5-7-18)14(19)10-15(20)21/h8-9H,4-7,10H2,1-3H3,(H,20,21)/p-1
InChIKeyCMSYFMIKTKYZPN-UHFFFAOYSA-M
XLogP0.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
CID 113076313
2-methyl-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-1-one
CID 113076267
N-propan-2-yl-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113076318
N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113104079
2-(4-methoxyphenyl)-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]ethanone
CID 113076293
2-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]acetic acid
CID 4741827
N-benzyl-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113106580
3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
CID 4741828
(2-chlorophenyl)-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]methanone
CID 6456860
N-(4-pyrrolidin-1-ylphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112439
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
CID 2051756
oxolan-2-yl-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]methanone
CID 113076272

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate?
The IUPAC name of 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate (CID 2051651) is 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate?
The canonical SMILES for 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate is Cc1cc(C)c(N2CCN(C(=O)CC(=O)[O-])CC2)c(C)c1.
What is the InChIKey of 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate?
The InChIKey is CMSYFMIKTKYZPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2O3/c1-11-8-12(2)16(13(3)9-11)18-6-4-17(5-7-18)14(19)10-15(20)21/h8-9H,4-7,10H2,1-3H3,(H,20,21)/p-1.
What are the key properties of 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate?
3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate has a molecular weight of 289.36 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 2051651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).