[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate

C21H32NO3+ — CID 139024535

IUPAC[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate
SMILESCOCC(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C(C)C)c1ccccc1
InChIInChI=1S/C21H32NO3/c1-15(2)22(3)17-10-11-18(22)13-19(12-17)25-21(23)20(14-24-4)16-8-6-5-7-9-16/h5-9,15,17-20H,10-14H2,1-4H3/q+1/t17-,18+,19?,20?,22?
InChIKeyUTWRCMWQUQBNTK-OZPODJOQSA-N
MW346.49 g/mol
LogP3.51
Rot. Bonds6

About [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate

[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate (PubChem CID 139024535) has the molecular formula C21H32NO3+ and a molecular weight of 346.49 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate
PubChem CID139024535
Molecular FormulaC21H32NO3+
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate
SMILESCOCC(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C(C)C)c1ccccc1
InChIInChI=1S/C21H32NO3/c1-15(2)22(3)17-10-11-18(22)13-19(12-17)25-21(23)20(14-24-4)16-8-6-5-7-9-16/h5-9,15,17-20H,10-14H2,1-4H3/q+1/t17-,18+,19?,20?,22?
InChIKeyUTWRCMWQUQBNTK-OZPODJOQSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.51
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

[(5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
CID 165412479
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706
[(1R,5S)-8-propan-2-yl-8-(trideuteriomethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate iodide
CID 71749524
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate
CID 118220456
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate nitrate
CID 5860
[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
CID 162641909
[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 98497011
[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 155926067
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
4-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenolate;[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;hydrobromide
CID 138399631

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate (CID 139024535) is [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate is COCC(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C(C)C)c1ccccc1.
What is the InChIKey of [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate?
The InChIKey is UTWRCMWQUQBNTK-OZPODJOQSA-N. The full InChI is InChI=1S/C21H32NO3/c1-15(2)22(3)17-10-11-18(22)13-19(12-17)25-21(23)20(14-24-4)16-8-6-5-7-9-16/h5-9,15,17-20H,10-14H2,1-4H3/q+1/t17-,18+,19?,20?,22?.
What are the key properties of [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate?
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate has a molecular weight of 346.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139024535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).