1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate

C24H29NO3 — CID 91369986

IUPAC1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
SMILESCOc1ccc(CCC(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C24H29NO3/c1-27-21-10-7-18(8-11-21)9-12-22(19-5-3-2-4-6-19)24(26)28-23-17-25-15-13-20(23)14-16-25/h2-8,10-11,20,22-23H,9,12-17H2,1H3
InChIKeyHPJOVTKZVBRQOM-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.05
Rot. Bonds7

About 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate

1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate (PubChem CID 91369986) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
PubChem CID91369986
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
SMILESCOc1ccc(CCC(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C24H29NO3/c1-27-21-10-7-18(8-11-21)9-12-22(19-5-3-2-4-6-19)24(26)28-23-17-25-15-13-20(23)14-16-25/h2-8,10-11,20,22-23H,9,12-17H2,1H3
InChIKeyHPJOVTKZVBRQOM-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
CID 54225717
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(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-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
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-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
1-azabicyclo[2.2.2]octan-3-yl 2-(N-ethylanilino)-2-phenylacetate
CID 90917498
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(2-methoxyphenyl)acetate
CID 90192463
methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
CID 46840421
[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium
CID 91535286

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate (CID 91369986) is 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate is COc1ccc(CCC(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate?
The InChIKey is HPJOVTKZVBRQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-27-21-10-7-18(8-11-21)9-12-22(19-5-3-2-4-6-19)24(26)28-23-17-25-15-13-20(23)14-16-25/h2-8,10-11,20,22-23H,9,12-17H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate?
1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate has a molecular weight of 379.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate is sourced from PubChem (CID 91369986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).