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

C31H39N2O3+ — CID 57397742

IUPAC[(3R)-1-[2-(1-benzofuran-2-yl)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(CCc3cc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C31H39N2O3/c1-31(26-11-4-2-5-12-26,32-17-8-3-9-18-32)30(34)36-29-23-33(19-14-24(29)15-20-33)21-16-27-22-25-10-6-7-13-28(25)35-27/h2,4-7,10-13,22,24,29H,3,8-9,14-21,23H2,1H3/q+1/t24?,29-,31-,33?/m0/s1
InChIKeyIINAHPOQUFMJIU-PMTRCUQQSA-N
MW487.66 g/mol
LogP5.53
Rot. Bonds7

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

[(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57397742) has the molecular formula C31H39N2O3+ and a molecular weight of 487.66 g/mol. Its IUPAC name is [(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57397742
Molecular FormulaC31H39N2O3+
Molecular Weight487.66 g/mol
Exact Mass487.30
IUPAC Name[(3R)-1-[2-(1-benzofuran-2-yl)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(CCc3cc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C31H39N2O3/c1-31(26-11-4-2-5-12-26,32-17-8-3-9-18-32)30(34)36-29-23-33(19-14-24(29)15-20-33)21-16-27-22-25-10-6-7-13-28(25)35-27/h2,4-7,10-13,22,24,29H,3,8-9,14-21,23H2,1H3/q+1/t24?,29-,31-,33?/m0/s1
InChIKeyIINAHPOQUFMJIU-PMTRCUQQSA-N
XLogP5.53
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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-(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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
(4-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-phenyl)-morpholin-4-yl-methanone
CID 10003715
4-(4-{2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}benzoyl)morpholine
CID 10048448
4-(4-{2-[2-(2-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}benzoyl)morpholine
CID 11743550
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397003
1-(2-Benzhydryloxy-ethyl)-4-benzofuran-2-ylmethyl-piperazine
CID 10812364
N-((Benzofuran-2-yl)methyl)-N''-(2''-ethoxybenzyl)piperazine
CID 46914620
N-(Benzofuran-2-ylmethyl)-N''-(2''-propoxybenzyl)piperazine
CID 46914774

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57397742) is [(3R)-1-[2-(1-benzofuran-2-yl)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-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(1-benzofuran-2-yl)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(CCc3cc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is IINAHPOQUFMJIU-PMTRCUQQSA-N. The full InChI is InChI=1S/C31H39N2O3/c1-31(26-11-4-2-5-12-26,32-17-8-3-9-18-32)30(34)36-29-23-33(19-14-24(29)15-20-33)21-16-27-22-25-10-6-7-13-28(25)35-27/h2,4-7,10-13,22,24,29H,3,8-9,14-21,23H2,1H3/q+1/t24?,29-,31-,33?/m0/s1.
What are the key properties of [(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 487.66 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1-benzofuran-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57397742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).