1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride

C14H18ClNO2 — CID 10199264

IUPAC1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride
SMILESCl.O=C(OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C14H17NO2.ClH/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15;/h1-5,11,13H,6-10H2;1H
InChIKeyDGPMCYQIJOUUFY-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.36
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride (PubChem CID 10199264) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride
PubChem CID10199264
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride
SMILESCl.O=C(OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C14H17NO2.ClH/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15;/h1-5,11,13H,6-10H2;1H
InChIKeyDGPMCYQIJOUUFY-UHFFFAOYSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride (CID 10199264) is 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride is Cl.O=C(OC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride?
The InChIKey is DGPMCYQIJOUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.ClH/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15;/h1-5,11,13H,6-10H2;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl benzoate;hydrochloride is sourced from PubChem (CID 10199264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).