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

C19H22N2O4 — CID 5307580

IUPACethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(Nc3cccc(C)c3)c(=O)c2=O)C1
InChIInChI=1S/C19H22N2O4/c1-3-25-19(24)13-7-5-9-21(11-13)16-15(17(22)18(16)23)20-14-8-4-6-12(2)10-14/h4,6,8,10,13,20H,3,5,7,9,11H2,1-2H3
InChIKeyMTPYNLOBZSAMCN-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.11
Rot. Bonds5

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

ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 5307580) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID5307580
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Nameethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(Nc3cccc(C)c3)c(=O)c2=O)C1
InChIInChI=1S/C19H22N2O4/c1-3-25-19(24)13-7-5-9-21(11-13)16-15(17(22)18(16)23)20-14-8-4-6-12(2)10-14/h4,6,8,10,13,20H,3,5,7,9,11H2,1-2H3
InChIKeyMTPYNLOBZSAMCN-UHFFFAOYSA-N
XLogP2.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 5307580) is ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(Nc3cccc(C)c3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is MTPYNLOBZSAMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-25-19(24)13-7-5-9-21(11-13)16-15(17(22)18(16)23)20-14-8-4-6-12(2)10-14/h4,6,8,10,13,20H,3,5,7,9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 5307580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).