[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate

C20H36NO3+ — CID 71301121

IUPAC[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
SMILESCCCC[N+]1(C)[C@H]2CC(OC(=O)C(CCC)CCC)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C20H36NO3/c1-5-8-11-21(4)16-12-15(13-17(21)19-18(16)24-19)23-20(22)14(9-6-2)10-7-3/h14-19H,5-13H2,1-4H3/q+1/t15?,16-,17-,18-,19+,21?/m0/s1
InChIKeyFKYJRGUIXFOVSG-PZLHVWBCSA-N
MW338.51 g/mol
LogP3.67
Rot. Bonds9

About [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate

[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate (PubChem CID 71301121) has the molecular formula C20H36NO3+ and a molecular weight of 338.51 g/mol. Its IUPAC name is [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate.

Molecular Properties

Compound Name[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
PubChem CID71301121
Molecular FormulaC20H36NO3+
Molecular Weight338.51 g/mol
Exact Mass338.27
IUPAC Name[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
SMILESCCCC[N+]1(C)[C@H]2CC(OC(=O)C(CCC)CCC)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C20H36NO3/c1-5-8-11-21(4)16-12-15(13-17(21)19-18(16)24-19)23-20(22)14(9-6-2)10-7-3/h14-19H,5-13H2,1-4H3/q+1/t15?,16-,17-,18-,19+,21?/m0/s1
InChIKeyFKYJRGUIXFOVSG-PZLHVWBCSA-N
XLogP3.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
CID 71301123
[(1S,2R,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 51026545
cyclopropyl 2-hexyldecanoate
CID 174570245
[(4R,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 118135658
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;methane
CID 159339162
[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate;oxalic acid
CID 23725734
(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate
CID 24797753
(2,6-dimethyloxan-4-yl) (2R)-2-aminopentanoate
CID 107565799
[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate
CID 56925926
(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
CID 3057540
2-propylnonanoyl 2-propylnonanoate
CID 54359138
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
The IUPAC name of [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate (CID 71301121) is [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate.
What is the SMILES notation for [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
The canonical SMILES for [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate is CCCC[N+]1(C)[C@H]2CC(OC(=O)C(CCC)CCC)C[C@H]1[C@H]1O[C@H]12.
What is the InChIKey of [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
The InChIKey is FKYJRGUIXFOVSG-PZLHVWBCSA-N. The full InChI is InChI=1S/C20H36NO3/c1-5-8-11-21(4)16-12-15(13-17(21)19-18(16)24-19)23-20(22)14(9-6-2)10-7-3/h14-19H,5-13H2,1-4H3/q+1/t15?,16-,17-,18-,19+,21?/m0/s1.
What are the key properties of [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate has a molecular weight of 338.51 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate is sourced from PubChem (CID 71301121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).