ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C18H20N2O4 — CID 3236271

IUPACethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C18H20N2O4/c1-3-24-18(23)20-10-8-19(9-11-20)15-14(16(21)17(15)22)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyZHCSJVBGPYDOEC-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.54
Rot. Bonds3

About ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 3236271) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID3236271
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C18H20N2O4/c1-3-24-18(23)20-10-8-19(9-11-20)15-14(16(21)17(15)22)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyZHCSJVBGPYDOEC-UHFFFAOYSA-N
XLogP1.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 3236271) is ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is ZHCSJVBGPYDOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-24-18(23)20-10-8-19(9-11-20)15-14(16(21)17(15)22)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3236271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).