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

C19H21NO4 — CID 22550251

IUPACethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21NO4/c1-3-24-19(23)14-8-10-20(11-9-14)16-15(17(21)18(16)22)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyWIKIUILXSPKXLV-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.04
Rot. Bonds4

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

ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 22550251) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID22550251
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21NO4/c1-3-24-19(23)14-8-10-20(11-9-14)16-15(17(21)18(16)22)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyWIKIUILXSPKXLV-UHFFFAOYSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.04
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 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 22550251) is ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is WIKIUILXSPKXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-24-19(23)14-8-10-20(11-9-14)16-15(17(21)18(16)22)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 22550251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).