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

C13H19NO7 — CID 58899555

IUPAC[2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1(COC(=O)OC)C(=O)C2CCN1CC2
InChIInChI=1S/C13H19NO7/c1-18-11(16)20-7-13(8-21-12(17)19-2)10(15)9-3-5-14(13)6-4-9/h9H,3-8H2,1-2H3
InChIKeyJSMZFJRPOBFPFD-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.59
Rot. Bonds4

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

[2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate (PubChem CID 58899555) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate
PubChem CID58899555
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name[2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1(COC(=O)OC)C(=O)C2CCN1CC2
InChIInChI=1S/C13H19NO7/c1-18-11(16)20-7-13(8-21-12(17)19-2)10(15)9-3-5-14(13)6-4-9/h9H,3-8H2,1-2H3
InChIKeyJSMZFJRPOBFPFD-UHFFFAOYSA-N
XLogP0.59
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate?
The IUPAC name of [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate (CID 58899555) is [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate?
The canonical SMILES for [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate is COC(=O)OCC1(COC(=O)OC)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate?
The InChIKey is JSMZFJRPOBFPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7/c1-18-11(16)20-7-13(8-21-12(17)19-2)10(15)9-3-5-14(13)6-4-9/h9H,3-8H2,1-2H3.
What are the key properties of [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate?
[2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate has a molecular weight of 301.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 58899555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).