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

C14H16Cl2N2O3 — CID 2767088

IUPACmethyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-21-14(20)9-13(19)18-6-4-17(5-7-18)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyWTBCRZSNDOEMMK-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.21
Rot. Bonds3

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

methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 2767088) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate
PubChem CID2767088
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Namemethyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-21-14(20)9-13(19)18-6-4-17(5-7-18)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyWTBCRZSNDOEMMK-UHFFFAOYSA-N
XLogP2.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate (CID 2767088) is methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate?
The InChIKey is WTBCRZSNDOEMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-21-14(20)9-13(19)18-6-4-17(5-7-18)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate?
methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 331.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 2767088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).