[2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate

C15H23NO7 — CID 58899571

IUPAC[2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1(COC(=O)OCC)C(=O)C2CCN1CC2
InChIInChI=1S/C15H23NO7/c1-3-20-13(18)22-9-15(10-23-14(19)21-4-2)12(17)11-5-7-16(15)8-6-11/h11H,3-10H2,1-2H3
InChIKeyJNNXGWZGTRRIGO-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.37
Rot. Bonds6

About [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate

[2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate (PubChem CID 58899571) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate
PubChem CID58899571
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name[2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1(COC(=O)OCC)C(=O)C2CCN1CC2
InChIInChI=1S/C15H23NO7/c1-3-20-13(18)22-9-15(10-23-14(19)21-4-2)12(17)11-5-7-16(15)8-6-11/h11H,3-10H2,1-2H3
InChIKeyJNNXGWZGTRRIGO-UHFFFAOYSA-N
XLogP1.37
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate?
The IUPAC name of [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate (CID 58899571) is [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate?
The canonical SMILES for [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate is CCOC(=O)OCC1(COC(=O)OCC)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate?
The InChIKey is JNNXGWZGTRRIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO7/c1-3-20-13(18)22-9-15(10-23-14(19)21-4-2)12(17)11-5-7-16(15)8-6-11/h11H,3-10H2,1-2H3.
What are the key properties of [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate?
[2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate has a molecular weight of 329.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 58899571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).