2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

C17H19NO6 — CID 67861515

IUPAC2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1(c2ccc3c(c2)OCCO3)CN2CCC1CC2
InChIInChI=1S/C17H19NO6/c19-15(20)16(21)24-17(10-18-5-3-11(17)4-6-18)12-1-2-13-14(9-12)23-8-7-22-13/h1-2,9,11H,3-8,10H2,(H,19,20)
InChIKeyORRXFLQIOVVKNW-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.01
Rot. Bonds2

About 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (PubChem CID 67861515) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
PubChem CID67861515
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1(c2ccc3c(c2)OCCO3)CN2CCC1CC2
InChIInChI=1S/C17H19NO6/c19-15(20)16(21)24-17(10-18-5-3-11(17)4-6-18)12-1-2-13-14(9-12)23-8-7-22-13/h1-2,9,11H,3-8,10H2,(H,19,20)
InChIKeyORRXFLQIOVVKNW-UHFFFAOYSA-N
XLogP1.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.01
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-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (CID 67861515) is 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is O=C(O)C(=O)OC1(c2ccc3c(c2)OCCO3)CN2CCC1CC2.
What is the InChIKey of 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The InChIKey is ORRXFLQIOVVKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c19-15(20)16(21)24-17(10-18-5-3-11(17)4-6-18)12-1-2-13-14(9-12)23-8-7-22-13/h1-2,9,11H,3-8,10H2,(H,19,20).
What are the key properties of 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid has a molecular weight of 333.34 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 67861515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).