ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate

C18H20N2O5 — CID 58792060

IUPACethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)OC3(CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C18H20N2O5/c1-2-24-15(21)12-4-3-5-14(10-12)20-16(22)18(25-17(20)23)11-19-8-6-13(18)7-9-19/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyKIZIYQAWRUDRLJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.81
Rot. Bonds3

About ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate

ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate (PubChem CID 58792060) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate
PubChem CID58792060
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)OC3(CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C18H20N2O5/c1-2-24-15(21)12-4-3-5-14(10-12)20-16(22)18(25-17(20)23)11-19-8-6-13(18)7-9-19/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyKIZIYQAWRUDRLJ-UHFFFAOYSA-N
XLogP1.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate?
The IUPAC name of ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate (CID 58792060) is ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate.
What is the SMILES notation for ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate?
The canonical SMILES for ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate is CCOC(=O)c1cccc(N2C(=O)OC3(CN4CCC3CC4)C2=O)c1.
What is the InChIKey of ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate?
The InChIKey is KIZIYQAWRUDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-24-15(21)12-4-3-5-14(10-12)20-16(22)18(25-17(20)23)11-19-8-6-13(18)7-9-19/h3-5,10,13H,2,6-9,11H2,1H3.
What are the key properties of ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate?
ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate has a molecular weight of 344.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate is sourced from PubChem (CID 58792060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).