[1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate

C13H23NO5 — CID 67862663

IUPAC[1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate
SMILESCCC(=O)OC(OC1CN2CCC1CC2)C(O)CO
InChIInChI=1S/C13H23NO5/c1-2-12(17)19-13(10(16)8-15)18-11-7-14-5-3-9(11)4-6-14/h9-11,13,15-16H,2-8H2,1H3
InChIKeyADGRMBTVQKKWQI-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.27
Rot. Bonds6

About [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate

[1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate (PubChem CID 67862663) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate.

Molecular Properties

Compound Name[1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate
PubChem CID67862663
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name[1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate
SMILESCCC(=O)OC(OC1CN2CCC1CC2)C(O)CO
InChIInChI=1S/C13H23NO5/c1-2-12(17)19-13(10(16)8-15)18-11-7-14-5-3-9(11)4-6-14/h9-11,13,15-16H,2-8H2,1H3
InChIKeyADGRMBTVQKKWQI-UHFFFAOYSA-N
XLogP-0.27
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate?
The IUPAC name of [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate (CID 67862663) is [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate.
What is the SMILES notation for [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate?
The canonical SMILES for [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate is CCC(=O)OC(OC1CN2CCC1CC2)C(O)CO.
What is the InChIKey of [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate?
The InChIKey is ADGRMBTVQKKWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-2-12(17)19-13(10(16)8-15)18-11-7-14-5-3-9(11)4-6-14/h9-11,13,15-16H,2-8H2,1H3.
What are the key properties of [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate?
[1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate has a molecular weight of 273.33 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate is sourced from PubChem (CID 67862663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).