2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

C17H21NO6 — CID 57004213

IUPAC2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESCOc1cccc(C2(OC(=O)C(=O)O)CN3CCC2CC3)c1OC
InChIInChI=1S/C17H21NO6/c1-22-13-5-3-4-12(14(13)23-2)17(24-16(21)15(19)20)10-18-8-6-11(17)7-9-18/h3-5,11H,6-10H2,1-2H3,(H,19,20)
InChIKeyWHMKDIMBXDSYDA-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.25
Rot. Bonds4

About 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (PubChem CID 57004213) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
PubChem CID57004213
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESCOc1cccc(C2(OC(=O)C(=O)O)CN3CCC2CC3)c1OC
InChIInChI=1S/C17H21NO6/c1-22-13-5-3-4-12(14(13)23-2)17(24-16(21)15(19)20)10-18-8-6-11(17)7-9-18/h3-5,11H,6-10H2,1-2H3,(H,19,20)
InChIKeyWHMKDIMBXDSYDA-UHFFFAOYSA-N
XLogP1.25
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (CID 57004213) is 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is COc1cccc(C2(OC(=O)C(=O)O)CN3CCC2CC3)c1OC.
What is the InChIKey of 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The InChIKey is WHMKDIMBXDSYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-22-13-5-3-4-12(14(13)23-2)17(24-16(21)15(19)20)10-18-8-6-11(17)7-9-18/h3-5,11H,6-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid has a molecular weight of 335.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 57004213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).