1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate

C17H20N2O3 — CID 24844556

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate
SMILESCC#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccn1
InChIInChI=1S/C17H20N2O3/c1-2-8-17(21,15-5-3-4-9-18-15)16(20)22-14-12-19-10-6-13(14)7-11-19/h3-5,9,13-14,21H,6-7,10-12H2,1H3
InChIKeyUAUHDTIWSOFTFA-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.93
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate (PubChem CID 24844556) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate
PubChem CID24844556
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate
SMILESCC#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccn1
InChIInChI=1S/C17H20N2O3/c1-2-8-17(21,15-5-3-4-9-18-15)16(20)22-14-12-19-10-6-13(14)7-11-19/h3-5,9,13-14,21H,6-7,10-12H2,1H3
InChIKeyUAUHDTIWSOFTFA-UHFFFAOYSA-N
XLogP0.93
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate (CID 24844556) is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate is CC#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccn1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate?
The InChIKey is UAUHDTIWSOFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-8-17(21,15-5-3-4-9-18-15)16(20)22-14-12-19-10-6-13(14)7-11-19/h3-5,9,13-14,21H,6-7,10-12H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate?
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate has a molecular weight of 300.36 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-pyridin-2-ylpent-3-ynoate is sourced from PubChem (CID 24844556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).