[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate

C13H23NO2 — CID 101253937

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C13H23NO2/c1-2-3-4-5-13(15)16-12-10-14-8-6-11(12)7-9-14/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyIMPQJFMNBDVITE-LBPRGKRZSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate (PubChem CID 101253937) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate
PubChem CID101253937
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C13H23NO2/c1-2-3-4-5-13(15)16-12-10-14-8-6-11(12)7-9-14/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyIMPQJFMNBDVITE-LBPRGKRZSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
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(2-methoxycyclohexyl) hexanoate
CID 78887524
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
cyclobutyl pentadecanoate
CID 46229794

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate (CID 101253937) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate is CCCCCC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate?
The InChIKey is IMPQJFMNBDVITE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-3-4-5-13(15)16-12-10-14-8-6-11(12)7-9-14/h11-12H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate has a molecular weight of 225.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate is sourced from PubChem (CID 101253937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).