[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate

C12H19NO4 — CID 58899577

IUPAC[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
SMILESCOCC1(COC(C)=O)C(=O)C2CCN1CC2
InChIInChI=1S/C12H19NO4/c1-9(14)17-8-12(7-16-2)11(15)10-3-5-13(12)6-4-10/h10H,3-8H2,1-2H3
InChIKeySCHZQSLQTVCYEV-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.23
Rot. Bonds4

About [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate

[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate (PubChem CID 58899577) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
PubChem CID58899577
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
SMILESCOCC1(COC(C)=O)C(=O)C2CCN1CC2
InChIInChI=1S/C12H19NO4/c1-9(14)17-8-12(7-16-2)11(15)10-3-5-13(12)6-4-10/h10H,3-8H2,1-2H3
InChIKeySCHZQSLQTVCYEV-UHFFFAOYSA-N
XLogP0.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
The IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate (CID 58899577) is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate.
What is the SMILES notation for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
The canonical SMILES for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate is COCC1(COC(C)=O)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
The InChIKey is SCHZQSLQTVCYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(14)17-8-12(7-16-2)11(15)10-3-5-13(12)6-4-10/h10H,3-8H2,1-2H3.
What are the key properties of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate?
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate has a molecular weight of 241.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate is sourced from PubChem (CID 58899577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).