(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate

C19H30NO3+ — CID 118232756

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate
SMILESCCCC(C)C(O)(C(=O)OC1CC[N+](C)(C)C1)c1ccccc1
InChIInChI=1S/C19H30NO3/c1-5-9-15(2)19(22,16-10-7-6-8-11-16)18(21)23-17-12-13-20(3,4)14-17/h6-8,10-11,15,17,22H,5,9,12-14H2,1-4H3/q+1
InChIKeyBFRYIUJOGFRUQY-UHFFFAOYSA-N
MW320.45 g/mol
LogP2.70
Rot. Bonds6

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate (PubChem CID 118232756) has the molecular formula C19H30NO3+ and a molecular weight of 320.45 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate
PubChem CID118232756
Molecular FormulaC19H30NO3+
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate
SMILESCCCC(C)C(O)(C(=O)OC1CC[N+](C)(C)C1)c1ccccc1
InChIInChI=1S/C19H30NO3/c1-5-9-15(2)19(22,16-10-7-6-8-11-16)18(21)23-17-12-13-20(3,4)14-17/h6-8,10-11,15,17,22H,5,9,12-14H2,1-4H3/q+1
InChIKeyBFRYIUJOGFRUQY-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.70
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

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
CID 90466742
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate (CID 118232756) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate is CCCC(C)C(O)(C(=O)OC1CC[N+](C)(C)C1)c1ccccc1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate?
The InChIKey is BFRYIUJOGFRUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO3/c1-5-9-15(2)19(22,16-10-7-6-8-11-16)18(21)23-17-12-13-20(3,4)14-17/h6-8,10-11,15,17,22H,5,9,12-14H2,1-4H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate has a molecular weight of 320.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate is sourced from PubChem (CID 118232756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).