[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C29H38ClN2O2+ — CID 57403021

IUPAC[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H38ClN2O2/c1-29(25-10-4-2-5-11-25,31-16-6-3-7-17-31)28(33)34-27-22-32(19-14-24(27)15-20-32)18-13-23-9-8-12-26(30)21-23/h2,4-5,8-12,21,24,27H,3,6-7,13-20,22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1
InChIKeyDYNJLEKGXRTDOQ-NNMXADRKSA-N
MW482.09 g/mol
LogP5.44
Rot. Bonds7

About [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57403021) has the molecular formula C29H38ClN2O2+ and a molecular weight of 482.09 g/mol. Its IUPAC name is [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57403021
Molecular FormulaC29H38ClN2O2+
Molecular Weight482.09 g/mol
Exact Mass481.26
IUPAC Name[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H38ClN2O2/c1-29(25-10-4-2-5-11-25,31-16-6-3-7-17-31)28(33)34-27-22-32(19-14-24(27)15-20-32)18-13-23-9-8-12-26(30)21-23/h2,4-5,8-12,21,24,27H,3,6-7,13-20,22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1
InChIKeyDYNJLEKGXRTDOQ-NNMXADRKSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.09
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
CID 59316242
[(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
CID 59316332
[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
CID 66713375
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552854
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 87509091
[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57392514
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 24999224
[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68589146
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68592405
[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 89121140

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57403021) is [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is DYNJLEKGXRTDOQ-NNMXADRKSA-N. The full InChI is InChI=1S/C29H38ClN2O2/c1-29(25-10-4-2-5-11-25,31-16-6-3-7-17-31)28(33)34-27-22-32(19-14-24(27)15-20-32)18-13-23-9-8-12-26(30)21-23/h2,4-5,8-12,21,24,27H,3,6-7,13-20,22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 482.09 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57403021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).