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

C30H41N2O3+ — CID 57390714

IUPAC[(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCc1cccc(OCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)c1
InChIInChI=1S/C30H41N2O3/c1-24-10-9-13-27(22-24)34-21-20-32-18-14-25(15-19-32)28(23-32)35-29(33)30(2,26-11-5-3-6-12-26)31-16-7-4-8-17-31/h3,5-6,9-13,22,25,28H,4,7-8,14-21,23H2,1-2H3/q+1/t25?,28-,30-,32?/m0/s1
InChIKeyQHUHABYGKGPQMQ-SHZVQYQYSA-N
MW477.67 g/mol
LogP4.93
Rot. Bonds8

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

[(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57390714) has the molecular formula C30H41N2O3+ and a molecular weight of 477.67 g/mol. Its IUPAC name is [(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57390714
Molecular FormulaC30H41N2O3+
Molecular Weight477.67 g/mol
Exact Mass477.31
IUPAC Name[(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCc1cccc(OCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)c1
InChIInChI=1S/C30H41N2O3/c1-24-10-9-13-27(22-24)34-21-20-32-18-14-25(15-19-32)28(23-32)35-29(33)30(2,26-11-5-3-6-12-26)31-16-7-4-8-17-31/h3,5-6,9-13,22,25,28H,4,7-8,14-21,23H2,1-2H3/q+1/t25?,28-,30-,32?/m0/s1
InChIKeyQHUHABYGKGPQMQ-SHZVQYQYSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 54.93
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

Xanthene-9-carboxylic acid, 3-quinuclidinyl ester, hydrochloride
CID 207081
(3R)-1-Azabicyclo[2.2.2]oct-3-yl9H-xanthene-9-carboxylate
CID 939077
[(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-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397791
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 90198269
Ethyl 1-(3-phenoxybenzyl)-2-piperidinecarboxylate
CID 2838010
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397003
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate
CID 939078
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57390714) is [(3R)-1-[2-(3-methylphenoxy)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-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is Cc1cccc(OCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)c1.
What is the InChIKey of [(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is QHUHABYGKGPQMQ-SHZVQYQYSA-N. The full InChI is InChI=1S/C30H41N2O3/c1-24-10-9-13-27(22-24)34-21-20-32-18-14-25(15-19-32)28(23-32)35-29(33)30(2,26-11-5-3-6-12-26)31-16-7-4-8-17-31/h3,5-6,9-13,22,25,28H,4,7-8,14-21,23H2,1-2H3/q+1/t25?,28-,30-,32?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[2-(3-methylphenoxy)ethyl]-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 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57390714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).