methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate

C16H20N2O4 — CID 134069467

IUPACmethyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C16H20N2O4/c1-12(19)13-3-5-14(6-4-13)17-7-9-18(10-8-17)15(20)11-16(21)22-2/h3-6H,7-11H2,1-2H3
InChIKeyOOSLTWNPCBHTSL-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.10
Rot. Bonds4

About methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate

methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 134069467) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
PubChem CID134069467
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C16H20N2O4/c1-12(19)13-3-5-14(6-4-13)17-7-9-18(10-8-17)15(20)11-16(21)22-2/h3-6H,7-11H2,1-2H3
InChIKeyOOSLTWNPCBHTSL-UHFFFAOYSA-N
XLogP1.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
2-(4-acetylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450811
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 8867044
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-piperazin-1-ylethanone
CID 143404062
1-[4-[4-[(Z)-2-methylbut-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 783727
4-(4-acetylphenyl)-N-[2-(methoxymethyl)phenyl]piperazine-1-carboxamide
CID 51115588

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate (CID 134069467) is methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate?
The InChIKey is OOSLTWNPCBHTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12(19)13-3-5-14(6-4-13)17-7-9-18(10-8-17)15(20)11-16(21)22-2/h3-6H,7-11H2,1-2H3.
What are the key properties of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate?
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 304.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 134069467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).