[2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate

C17H27NO5 — CID 58899560

IUPAC[2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C17H27NO5/c1-11(2)15(20)22-9-17(10-23-16(21)12(3)4)14(19)13-5-7-18(17)8-6-13/h11-13H,5-10H2,1-4H3
InChIKeyACENSNPMZBUAPW-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.42
Rot. Bonds6

About [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate

[2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (PubChem CID 58899560) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
PubChem CID58899560
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name[2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C17H27NO5/c1-11(2)15(20)22-9-17(10-23-16(21)12(3)4)14(19)13-5-7-18(17)8-6-13/h11-13H,5-10H2,1-4H3
InChIKeyACENSNPMZBUAPW-UHFFFAOYSA-N
XLogP1.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (CID 58899560) is [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(COC(=O)C(C)C)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The InChIKey is ACENSNPMZBUAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-11(2)15(20)22-9-17(10-23-16(21)12(3)4)14(19)13-5-7-18(17)8-6-13/h11-13H,5-10H2,1-4H3.
What are the key properties of [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
[2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate has a molecular weight of 325.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 58899560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).