methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate

C11H20NO3+ — CID 98575485

IUPACmethyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate
SMILESCOC(=O)C[N+]1(C)[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C11H20NO3/c1-12(7-11(14)15-2)8-3-4-9(12)6-10(13)5-8/h8-10,13H,3-7H2,1-2H3/q+1/t8-,9-,10?,12?/m0/s1
InChIKeyKRDYSBSURXYWKN-RKVXJDFWSA-N
MW214.28 g/mol
LogP0.29
Rot. Bonds2

About methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate

methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate (PubChem CID 98575485) has the molecular formula C11H20NO3+ and a molecular weight of 214.28 g/mol. Its IUPAC name is methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate
PubChem CID98575485
Molecular FormulaC11H20NO3+
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Namemethyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate
SMILESCOC(=O)C[N+]1(C)[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C11H20NO3/c1-12(7-11(14)15-2)8-3-4-9(12)6-10(13)5-8/h8-10,13H,3-7H2,1-2H3/q+1/t8-,9-,10?,12?/m0/s1
InChIKeyKRDYSBSURXYWKN-RKVXJDFWSA-N
XLogP0.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide
CID 21144288
(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98575483
N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride
CID 138397452
bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide
CID 70248010
cyclohexanol;dimethyl hexanedioate
CID 19805859
8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
CID 88829532
methyl 2-[(3R)-3-hydroxypyrrolidin-1-yl]acetate
CID 63365238
methyl 2-[(1R,2R,3R,5S)-2-fluoro-3,5-dihydroxycyclopentyl]acetate
CID 90274160
methyl 2-[(2S,4S)-4-(2-methoxy-2-oxoethyl)thietan-2-yl]acetate
CID 70342297
3,4-dimethyltricyclo[5.2.1.02,6]decane;methyl propanoate
CID 91003781
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
methyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate
CID 89110280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate?
The IUPAC name of methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate (CID 98575485) is methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate?
The canonical SMILES for methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate is COC(=O)C[N+]1(C)[C@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate?
The InChIKey is KRDYSBSURXYWKN-RKVXJDFWSA-N. The full InChI is InChI=1S/C11H20NO3/c1-12(7-11(14)15-2)8-3-4-9(12)6-10(13)5-8/h8-10,13H,3-7H2,1-2H3/q+1/t8-,9-,10?,12?/m0/s1.
What are the key properties of methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate?
methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate has a molecular weight of 214.28 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate is sourced from PubChem (CID 98575485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).