1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate

C14H16ClNO2 — CID 2802695

IUPAC1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate
SMILESO=C(OC1CN2CCC1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO2/c15-12-3-1-11(2-4-12)14(17)18-13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2
InChIKeyOBJXBGVRIMAFOI-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.59
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate

1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate (PubChem CID 2802695) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate
PubChem CID2802695
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate
SMILESO=C(OC1CN2CCC1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO2/c15-12-3-1-11(2-4-12)14(17)18-13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2
InChIKeyOBJXBGVRIMAFOI-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoclidine
CID 65630
Bisaramil
CID 3033742
4-[4-(Benzyloxy)piperidino]butyl-4-chlorobenzoate
CID 10135721
4-[4-(Benzyloxy)piperidino]butyl-3-chlorobenzoate
CID 10222714
1-Morpholinopropan-2-yl 3-chlorobenzoate hydrochloride
CID 2912130
1-(2,6-Dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253
1-(2,6-Dimethylpiperidin-1-yl)propan-2-yl 4-chlorobenzoate
CID 4400694
2-Piperidin-1-ylethyl 4-chlorobenzoate;hydrochloride
CID 2836405
1-(Piperidin-1-YL)propan-2-YL 4-chlorobenzoate hydrochloride
CID 2911435
4-[4-(Benzhydryloxy)piperidino]butyl-4-chlorobenzoate
CID 10277339
3-Chloro-benzoic acid 2-piperidin-1-yl-ethyl ester
CID 2836409
1-Morpholinopropan-2-yl 2,4-dichlorobenzoate hydrochloride
CID 2913357

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate (CID 2802695) is 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate is O=C(OC1CN2CCC1CC2)c1ccc(Cl)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate?
The InChIKey is OBJXBGVRIMAFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c15-12-3-1-11(2-4-12)14(17)18-13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate?
1-azabicyclo[2.2.2]octan-3-yl 4-chlorobenzoate has a molecular weight of 265.74 g/mol, XLogP of 2.59, 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 4-chlorobenzoate is sourced from PubChem (CID 2802695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).