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

C30H41N2O2+ — CID 57399404

IUPAC[(3R)-1-(3-phenylpropyl)-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(CCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C30H41N2O2/c1-30(27-15-7-3-8-16-27,31-19-9-4-10-20-31)29(33)34-28-24-32(22-17-26(28)18-23-32)21-11-14-25-12-5-2-6-13-25/h2-3,5-8,12-13,15-16,26,28H,4,9-11,14,17-24H2,1H3/q+1/t26?,28-,30-,32?/m0/s1
InChIKeyOZXJKDPJLLASGG-GFDKVKMOSA-N
MW461.67 g/mol
LogP5.17
Rot. Bonds8

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

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57399404) has the molecular formula C30H41N2O2+ and a molecular weight of 461.67 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57399404
Molecular FormulaC30H41N2O2+
Molecular Weight461.67 g/mol
Exact Mass461.32
IUPAC Name[(3R)-1-(3-phenylpropyl)-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(CCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C30H41N2O2/c1-30(27-15-7-3-8-16-27,31-19-9-4-10-20-31)29(33)34-28-24-32(22-17-26(28)18-23-32)21-11-14-25-12-5-2-6-13-25/h2-3,5-8,12-13,15-16,26,28H,4,9-11,14,17-24H2,1H3/q+1/t26?,28-,30-,32?/m0/s1
InChIKeyOZXJKDPJLLASGG-GFDKVKMOSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 55.17
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

Piperidolate
CID 4839
Azd-9164
CID 44517831
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate
CID 24988641
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate
CID 24988644
[(3R)-1-(2-naphthalen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57390766
[(3R)-1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57391775
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503
[(3R)-1-[2-(4-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57394233
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57395222
[(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57396059
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate
CID 57397002
[(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397791

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57399404) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-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(CCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is OZXJKDPJLLASGG-GFDKVKMOSA-N. The full InChI is InChI=1S/C30H41N2O2/c1-30(27-15-7-3-8-16-27,31-19-9-4-10-20-31)29(33)34-28-24-32(22-17-26(28)18-23-32)21-11-14-25-12-5-2-6-13-25/h2-3,5-8,12-13,15-16,26,28H,4,9-11,14,17-24H2,1H3/q+1/t26?,28-,30-,32?/m0/s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 461.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57399404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).