[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C27H41N2O2+ — CID 57391773

IUPAC[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIInChI=1S/C27H41N2O2/c1-22(2)11-10-18-29-19-14-23(15-20-29)25(21-29)31-26(30)27(3,24-12-6-4-7-13-24)28-16-8-5-9-17-28/h4,6-7,11-13,23,25H,5,8-10,14-21H2,1-3H3/q+1/t23?,25-,27-,29?/m0/s1
InChIKeyUZEVBPRKTBGQEP-RJYCBYKVSA-N
MW425.64 g/mol
LogP4.90
Rot. Bonds7

About [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57391773) has the molecular formula C27H41N2O2+ and a molecular weight of 425.64 g/mol. Its IUPAC name is [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57391773
Molecular FormulaC27H41N2O2+
Molecular Weight425.64 g/mol
Exact Mass425.32
IUPAC Name[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIInChI=1S/C27H41N2O2/c1-22(2)11-10-18-29-19-14-23(15-20-29)25(21-29)31-26(30)27(3,24-12-6-4-7-13-24)28-16-8-5-9-17-28/h4,6-7,11-13,23,25H,5,8-10,14-21H2,1-3H3/q+1/t23?,25-,27-,29?/m0/s1
InChIKeyUZEVBPRKTBGQEP-RJYCBYKVSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Azd-9164
CID 44517831
2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
(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-(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
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399404
[(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399407

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57391773) is [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2.
What is the InChIKey of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is UZEVBPRKTBGQEP-RJYCBYKVSA-N. The full InChI is InChI=1S/C27H41N2O2/c1-22(2)11-10-18-29-19-14-23(15-20-29)25(21-29)31-26(30)27(3,24-12-6-4-7-13-24)28-16-8-5-9-17-28/h4,6-7,11-13,23,25H,5,8-10,14-21H2,1-3H3/q+1/t23?,25-,27-,29?/m0/s1.
What are the key properties of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 425.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57391773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).