[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate

C26H33NO5 — CID 162062165

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate
SMILESCOC(COc1cccc(C(CC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)OC
InChIInChI=1S/C26H33NO5/c1-29-26(30-2)18-31-22-10-6-9-21(15-22)23(19-7-4-3-5-8-19)16-25(28)32-24-17-27-13-11-20(24)12-14-27/h3-10,15,20,23-24,26H,11-14,16-18H2,1-2H3/t23?,24-/m0/s1
InChIKeyYVRDUXTYEXWSSK-CGAIIQECSA-N
MW439.55 g/mol
LogP3.84
Rot. Bonds10

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate (PubChem CID 162062165) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate
PubChem CID162062165
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate
SMILESCOC(COc1cccc(C(CC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)OC
InChIInChI=1S/C26H33NO5/c1-29-26(30-2)18-31-22-10-6-9-21(15-22)23(19-7-4-3-5-8-19)16-25(28)32-24-17-27-13-11-20(24)12-14-27/h3-10,15,20,23-24,26H,11-14,16-18H2,1-2H3/t23?,24-/m0/s1
InChIKeyYVRDUXTYEXWSSK-CGAIIQECSA-N
XLogP3.84
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate
CID 152903215
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate
CID 158927532
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
3-(1,3-dioxolan-2-yl)propyl 1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]piperidine-4-carboxylate
CID 161120442
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]-1,3-oxazole-4-carboxylate hydroxide
CID 159755365
1-azabicyclo[2.2.2]octan-3-yl 2-[3-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-hydroxy-2-oxoethyl]phenoxy]-2-phenylacetate
CID 123862337
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate
CID 148569608
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate hydroxide
CID 162149957

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate (CID 162062165) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate is COC(COc1cccc(C(CC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)OC.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate?
The InChIKey is YVRDUXTYEXWSSK-CGAIIQECSA-N. The full InChI is InChI=1S/C26H33NO5/c1-29-26(30-2)18-31-22-10-6-9-21(15-22)23(19-7-4-3-5-8-19)16-25(28)32-24-17-27-13-11-20(24)12-14-27/h3-10,15,20,23-24,26H,11-14,16-18H2,1-2H3/t23?,24-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate has a molecular weight of 439.55 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-(2,2-dimethoxyethoxy)phenyl]-3-phenylpropanoate is sourced from PubChem (CID 162062165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).