[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate

C22H24N2O2 — CID 11695960

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(26-20-15-23-12-10-16(20)11-13-23)24-14-18-8-4-5-9-19(18)21(24)17-6-2-1-3-7-17/h1-9,16,20-21H,10-15H2/t20-,21?/m0/s1
InChIKeyWMJTZVTXTCGPDB-BGERDNNASA-N
MW348.45 g/mol
LogP3.82
Rot. Bonds2

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 11695960) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID11695960
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(26-20-15-23-12-10-16(20)11-13-23)24-14-18-8-4-5-9-19(18)21(24)17-6-2-1-3-7-17/h1-9,16,20-21H,10-15H2/t20-,21?/m0/s1
InChIKeyWMJTZVTXTCGPDB-BGERDNNASA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid
CID 44632796
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71749342
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
1-azabicyclo[2.2.2]octan-3-yl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266283
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
CID 170615715
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138717921
(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158427864
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143705264
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 155397543
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-2-oxido-1-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
CID 170838401

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate (CID 11695960) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate is O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C1c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WMJTZVTXTCGPDB-BGERDNNASA-N. The full InChI is InChI=1S/C22H24N2O2/c25-22(26-20-15-23-12-10-16(20)11-13-23)24-14-18-8-4-5-9-19(18)21(24)17-6-2-1-3-7-17/h1-9,16,20-21H,10-15H2/t20-,21?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 3.82, 2 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] 1-phenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 11695960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).