[3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate

C15H23NO5 — CID 58899567

IUPAC[3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1(COC(=O)CC)C(=O)C2CCN1CC2
InChIInChI=1S/C15H23NO5/c1-3-12(17)20-9-15(10-21-13(18)4-2)14(19)11-5-7-16(15)8-6-11/h11H,3-10H2,1-2H3
InChIKeyLNWXLLDFVOKWQU-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.93
Rot. Bonds6

About [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate

[3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate (PubChem CID 58899567) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate
PubChem CID58899567
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name[3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1(COC(=O)CC)C(=O)C2CCN1CC2
InChIInChI=1S/C15H23NO5/c1-3-12(17)20-9-15(10-21-13(18)4-2)14(19)11-5-7-16(15)8-6-11/h11H,3-10H2,1-2H3
InChIKeyLNWXLLDFVOKWQU-UHFFFAOYSA-N
XLogP0.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo(2.2.2)octan-3-one
CID 52918385
Ethyl 3-oxoquinuclidine-2-carboxylate
CID 417650
(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-acetate
CID 11448586
2,2-Dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one
CID 11622703
Eprenetapopt, (S)-
CID 73707386
Ethyl quinuclidine-2-carboxylate
CID 12462392
CID 44408265
CID 44408265
1-Azabicyclo[2.2.2]octane-2-carboxylic acid, 3-oxo-, ethyl ester, hydrochloride (1:1)
CID 2831735
2-Methoxymethyl-3-oxoquinuclidine
CID 12721382
Eprenetapopt, (R)-
CID 76965201
Ethyl 4-fluoro-3-oxoquinuclidine-2-carboxylate
CID 164901779
[5,5-Difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 165145280

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate?
The IUPAC name of [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate (CID 58899567) is [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate.
What is the SMILES notation for [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate?
The canonical SMILES for [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate is CCC(=O)OCC1(COC(=O)CC)C(=O)C2CCN1CC2.
What is the InChIKey of [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate?
The InChIKey is LNWXLLDFVOKWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-3-12(17)20-9-15(10-21-13(18)4-2)14(19)11-5-7-16(15)8-6-11/h11H,3-10H2,1-2H3.
What are the key properties of [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate?
[3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate has a molecular weight of 297.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate is sourced from PubChem (CID 58899567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).