[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate

C18H26NO2+ — CID 854102

IUPAC[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@@H]1C[N+]2(C)CCC1CC2)c1ccccc1
InChIInChI=1S/C18H26NO2/c1-3-16(14-7-5-4-6-8-14)18(20)21-17-13-19(2)11-9-15(17)10-12-19/h4-8,15-17H,3,9-13H2,1-2H3/q+1/t15?,16-,17+,19?/m0/s1
InChIKeyUTBRXKLTFZQNMV-DHADLLTHSA-N
MW288.41 g/mol
LogP2.96
Rot. Bonds4

About [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate

[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate (PubChem CID 854102) has the molecular formula C18H26NO2+ and a molecular weight of 288.41 g/mol. Its IUPAC name is [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate
PubChem CID854102
Molecular FormulaC18H26NO2+
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@@H]1C[N+]2(C)CCC1CC2)c1ccccc1
InChIInChI=1S/C18H26NO2/c1-3-16(14-7-5-4-6-8-14)18(20)21-17-13-19(2)11-9-15(17)10-12-19/h4-8,15-17H,3,9-13H2,1-2H3/q+1/t15?,16-,17+,19?/m0/s1
InChIKeyUTBRXKLTFZQNMV-DHADLLTHSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate
CID 831673
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide
CID 139674509
amino 2-phenylbutanoate
CID 21430295
aminomethyl 2-phenylbutanoate
CID 175260963
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate
CID 161187729
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
(2R)-2-phenylbutanamide
CID 139147476
carbonochloridoyl 2-phenylbutanoate
CID 88710388
ethyl 2-phenylbutanoate;sulfane
CID 174662373
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate
CID 87880519

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate?
The IUPAC name of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate (CID 854102) is [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate?
The canonical SMILES for [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)O[C@@H]1C[N+]2(C)CCC1CC2)c1ccccc1.
What is the InChIKey of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate?
The InChIKey is UTBRXKLTFZQNMV-DHADLLTHSA-N. The full InChI is InChI=1S/C18H26NO2/c1-3-16(14-7-5-4-6-8-14)18(20)21-17-13-19(2)11-9-15(17)10-12-19/h4-8,15-17H,3,9-13H2,1-2H3/q+1/t15?,16-,17+,19?/m0/s1.
What are the key properties of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate?
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate has a molecular weight of 288.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 854102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).