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

C18H32NO3+ — CID 71301123

IUPAC[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC1C[C@H]2[C@@H]3O[C@@H]3[C@H](C1)[N+]2(C)CC
InChIInChI=1S/C18H32NO3/c1-5-8-12(9-6-2)18(20)21-13-10-14-16-17(22-16)15(11-13)19(14,4)7-3/h12-17H,5-11H2,1-4H3/q+1/t13?,14-,15-,16-,17+,19?/m0/s1
InChIKeyQYDIGQSGMITUQP-RDGXSEFMSA-N
MW310.46 g/mol
LogP2.89
Rot. Bonds7

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

[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate (PubChem CID 71301123) has the molecular formula C18H32NO3+ and a molecular weight of 310.46 g/mol. Its IUPAC name is [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate.

Molecular Properties

Compound Name[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
PubChem CID71301123
Molecular FormulaC18H32NO3+
Molecular Weight310.46 g/mol
Exact Mass310.24
IUPAC Name[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC1C[C@H]2[C@@H]3O[C@@H]3[C@H](C1)[N+]2(C)CC
InChIInChI=1S/C18H32NO3/c1-5-8-12(9-6-2)18(20)21-13-10-14-16-17(22-16)15(11-13)19(14,4)7-3/h12-17H,5-11H2,1-4H3/q+1/t13?,14-,15-,16-,17+,19?/m0/s1
InChIKeyQYDIGQSGMITUQP-RDGXSEFMSA-N
XLogP2.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.89
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,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
CID 71301121
[(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
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 20756876
[(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
(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
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
(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
[(2R,4S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 162639095
cyclopropyl 2-hexyldecanoate
CID 174570245

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
The IUPAC name of [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate (CID 71301123) is [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate.
What is the SMILES notation for [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
The canonical SMILES for [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate is CCCC(CCC)C(=O)OC1C[C@H]2[C@@H]3O[C@@H]3[C@H](C1)[N+]2(C)CC.
What is the InChIKey of [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
The InChIKey is QYDIGQSGMITUQP-RDGXSEFMSA-N. The full InChI is InChI=1S/C18H32NO3/c1-5-8-12(9-6-2)18(20)21-13-10-14-16-17(22-16)15(11-13)19(14,4)7-3/h12-17H,5-11H2,1-4H3/q+1/t13?,14-,15-,16-,17+,19?/m0/s1.
What are the key properties of [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate?
[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate has a molecular weight of 310.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate is sourced from PubChem (CID 71301123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).