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

C30H41N2O3+ — CID 57397791

IUPAC[(3R)-1-(2-phenylmethoxyethyl)-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(CCOCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C30H41N2O3/c1-30(27-13-7-3-8-14-27,31-17-9-4-10-18-31)29(33)35-28-23-32(19-15-26(28)16-20-32)21-22-34-24-25-11-5-2-6-12-25/h2-3,5-8,11-14,26,28H,4,9-10,15-24H2,1H3/q+1/t26?,28-,30-,32?/m0/s1
InChIKeyDVXMXOBIXWVEAN-GFDKVKMOSA-N
MW477.67 g/mol
LogP4.76
Rot. Bonds9

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

[(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57397791) has the molecular formula C30H41N2O3+ and a molecular weight of 477.67 g/mol. Its IUPAC name is [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57397791
Molecular FormulaC30H41N2O3+
Molecular Weight477.67 g/mol
Exact Mass477.31
IUPAC Name[(3R)-1-(2-phenylmethoxyethyl)-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(CCOCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C30H41N2O3/c1-30(27-13-7-3-8-14-27,31-17-9-4-10-18-31)29(33)35-28-23-32(19-15-26(28)16-20-32)21-22-34-24-25-11-5-2-6-12-25/h2-3,5-8,11-14,26,28H,4,9-10,15-24H2,1H3/q+1/t26?,28-,30-,32?/m0/s1
InChIKeyDVXMXOBIXWVEAN-GFDKVKMOSA-N
XLogP4.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Fenbutrazate
CID 20395
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-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57390714
[(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-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57395989
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399404

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57397791) is [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-(2-phenylmethoxyethyl)-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(CCOCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is DVXMXOBIXWVEAN-GFDKVKMOSA-N. The full InChI is InChI=1S/C30H41N2O3/c1-30(27-13-7-3-8-14-27,31-17-9-4-10-18-31)29(33)35-28-23-32(19-15-26(28)16-20-32)21-22-34-24-25-11-5-2-6-12-25/h2-3,5-8,11-14,26,28H,4,9-10,15-24H2,1H3/q+1/t26?,28-,30-,32?/m0/s1.
What are the key properties of [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 477.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57397791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).