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

C17H20N2O5 — CID 5308893

IUPACethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCc3ccco3)c(=O)c2=O)C1
InChIInChI=1S/C17H20N2O5/c1-2-23-17(22)11-5-3-7-19(10-11)14-13(15(20)16(14)21)18-9-12-6-4-8-24-12/h4,6,8,11,18H,2-3,5,7,9-10H2,1H3
InChIKeyBKIMCDMWKFAYAY-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.27
Rot. Bonds6

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

ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 5308893) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID5308893
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCc3ccco3)c(=O)c2=O)C1
InChIInChI=1S/C17H20N2O5/c1-2-23-17(22)11-5-3-7-19(10-11)14-13(15(20)16(14)21)18-9-12-6-4-8-24-12/h4,6,8,11,18H,2-3,5,7,9-10H2,1H3
InChIKeyBKIMCDMWKFAYAY-UHFFFAOYSA-N
XLogP1.27
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 5308893) is ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(NCc3ccco3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is BKIMCDMWKFAYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-2-23-17(22)11-5-3-7-19(10-11)14-13(15(20)16(14)21)18-9-12-6-4-8-24-12/h4,6,8,11,18H,2-3,5,7,9-10H2,1H3.
What are the key properties of ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(furan-2-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 5308893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).