ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate

C20H24N2O4 — CID 3245783

IUPACethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C20H24N2O4/c1-4-26-20(25)22-11-9-21(10-12-22)17-16(18(23)19(17)24)15-7-5-14(6-8-15)13(2)3/h5-8,13H,4,9-12H2,1-3H3
InChIKeySWZMKMTXZAWLIK-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.35
Rot. Bonds4

About ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 3245783) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID3245783
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C20H24N2O4/c1-4-26-20(25)22-11-9-21(10-12-22)17-16(18(23)19(17)24)15-7-5-14(6-8-15)13(2)3/h5-8,13H,4,9-12H2,1-3H3
InChIKeySWZMKMTXZAWLIK-UHFFFAOYSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.35
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-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate (CID 3245783) is ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is SWZMKMTXZAWLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-4-26-20(25)22-11-9-21(10-12-22)17-16(18(23)19(17)24)15-7-5-14(6-8-15)13(2)3/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,4-dioxo-2-(4-propan-2-ylphenyl)cyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3245783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).