ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

C18H22N2O5 — CID 5308679

IUPACethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N(C)Cc3ccco3)c(=O)c2=O)CC1
InChIInChI=1S/C18H22N2O5/c1-3-24-18(23)12-6-8-20(9-7-12)15-14(16(21)17(15)22)19(2)11-13-5-4-10-25-13/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyBUTBLYKXTQHCEA-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.29
Rot. Bonds6

About ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 5308679) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID5308679
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N(C)Cc3ccco3)c(=O)c2=O)CC1
InChIInChI=1S/C18H22N2O5/c1-3-24-18(23)12-6-8-20(9-7-12)15-14(16(21)17(15)22)19(2)11-13-5-4-10-25-13/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyBUTBLYKXTQHCEA-UHFFFAOYSA-N
XLogP1.29
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 5308679) is ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(N(C)Cc3ccco3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is BUTBLYKXTQHCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-3-24-18(23)12-6-8-20(9-7-12)15-14(16(21)17(15)22)19(2)11-13-5-4-10-25-13/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[furan-2-ylmethyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 5308679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).