(8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate

C13H25N2O3+ — CID 158103107

IUPAC(8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate
SMILESCN1CC[N+]2(CCC(OC(=O)C(C)(C)O)C2)CC1
InChIInChI=1S/C13H25N2O3/c1-13(2,17)12(16)18-11-4-7-15(10-11)8-5-14(3)6-9-15/h11,17H,4-10H2,1-3H3/q+1
InChIKeyVOHUHWCFYAGCGD-UHFFFAOYSA-N
MW257.35 g/mol
LogP-0.17
Rot. Bonds2

About (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate

(8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate (PubChem CID 158103107) has the molecular formula C13H25N2O3+ and a molecular weight of 257.35 g/mol. Its IUPAC name is (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name(8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate
PubChem CID158103107
Molecular FormulaC13H25N2O3+
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name(8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate
SMILESCN1CC[N+]2(CCC(OC(=O)C(C)(C)O)C2)CC1
InChIInChI=1S/C13H25N2O3/c1-13(2,17)12(16)18-11-4-7-15(10-11)8-5-14(3)6-9-15/h11,17H,4-10H2,1-3H3/q+1
InChIKeyVOHUHWCFYAGCGD-UHFFFAOYSA-N
XLogP-0.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate
CID 70591199
(1-methylpiperidin-4-yl) 3-amino-2-hydroxy-2-methylpropanoate
CID 66172845
(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate
CID 3063992
5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 3059297
2-hydroxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 174993890
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
bis(1-methylpiperidin-4-yl) carbonate;hydrochloride
CID 175100790
(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) 2-hydroxy-2-methylpropanoate;hydrochloride
CID 20522323
[(3S)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;[(3S)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91220644
methyl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate
CID 116963121
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate
CID 20697386

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate?
The IUPAC name of (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate (CID 158103107) is (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate?
The canonical SMILES for (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate is CN1CC[N+]2(CCC(OC(=O)C(C)(C)O)C2)CC1.
What is the InChIKey of (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate?
The InChIKey is VOHUHWCFYAGCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O3/c1-13(2,17)12(16)18-11-4-7-15(10-11)8-5-14(3)6-9-15/h11,17H,4-10H2,1-3H3/q+1.
What are the key properties of (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate?
(8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate has a molecular weight of 257.35 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-aza-5-azoniaspiro[4.5]decan-3-yl) 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 158103107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).