1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride

C15H28ClNO2 — CID 177370629

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride
SMILESCCCC(CCC)C(=O)OC1CN2CCC1CC2.Cl
InChIInChI=1S/C15H27NO2.ClH/c1-3-5-13(6-4-2)15(17)18-14-11-16-9-7-12(14)8-10-16;/h12-14H,3-11H2,1-2H3;1H
InChIKeyRKEVPZKHNTZAIU-UHFFFAOYSA-N
MW289.85 g/mol
LogP3.26
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride (PubChem CID 177370629) has the molecular formula C15H28ClNO2 and a molecular weight of 289.85 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride
PubChem CID177370629
Molecular FormulaC15H28ClNO2
Molecular Weight289.85 g/mol
Exact Mass289.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride
SMILESCCCC(CCC)C(=O)OC1CN2CCC1CC2.Cl
InChIInChI=1S/C15H27NO2.ClH/c1-3-5-13(6-4-2)15(17)18-14-11-16-9-7-12(14)8-10-16;/h12-14H,3-11H2,1-2H3;1H
InChIKeyRKEVPZKHNTZAIU-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate
CID 101253937
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride
CID 67607085
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 2929374
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(4-chlorophenyl)acetate;dihydrochloride
CID 67606496
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate
CID 24837059
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(2-methoxyphenyl)acetate
CID 90192463
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate
CID 91597352

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride (CID 177370629) is 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride is CCCC(CCC)C(=O)OC1CN2CCC1CC2.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride?
The InChIKey is RKEVPZKHNTZAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2.ClH/c1-3-5-13(6-4-2)15(17)18-14-11-16-9-7-12(14)8-10-16;/h12-14H,3-11H2,1-2H3;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride has a molecular weight of 289.85 g/mol, XLogP of 3.26, 6 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 2-propylpentanoate;hydrochloride is sourced from PubChem (CID 177370629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).