(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate

C20H30NO3+ — CID 22998337

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
SMILESC[N+]1(C)CCC(OC(=O)Cc2cccc(C3CCCCC3)c2O)C1
InChIInChI=1S/C20H29NO3/c1-21(2)12-11-17(14-21)24-19(22)13-16-9-6-10-18(20(16)23)15-7-4-3-5-8-15/h6,9-10,15,17H,3-5,7-8,11-14H2,1-2H3/p+1
InChIKeyCXYAXIWVPCLKAB-UHFFFAOYSA-O
MW332.46 g/mol
LogP3.37
Rot. Bonds4

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate (PubChem CID 22998337) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
PubChem CID22998337
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
SMILESC[N+]1(C)CCC(OC(=O)Cc2cccc(C3CCCCC3)c2O)C1
InChIInChI=1S/C20H29NO3/c1-21(2)12-11-17(14-21)24-19(22)13-16-9-6-10-18(20(16)23)15-7-4-3-5-8-15/h6,9-10,15,17H,3-5,7-8,11-14H2,1-2H3/p+1
InChIKeyCXYAXIWVPCLKAB-UHFFFAOYSA-O
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.37
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-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide
CID 67241606
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(4-cyclopentyl-3-hydroxythiophen-2-yl)acetate
CID 70003431
(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
CID 87495975
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
CID 87471730
1-cyclohexyl-3-ethyl-2-methoxybenzene
CID 70191110
cyclohexyl 2-(2-fluorophenyl)acetate
CID 78840084
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
2,6-di(cyclobutyl)phenol
CID 57426118
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate
CID 87472160

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate (CID 22998337) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate is C[N+]1(C)CCC(OC(=O)Cc2cccc(C3CCCCC3)c2O)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
The InChIKey is CXYAXIWVPCLKAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29NO3/c1-21(2)12-11-17(14-21)24-19(22)13-16-9-6-10-18(20(16)23)15-7-4-3-5-8-15/h6,9-10,15,17H,3-5,7-8,11-14H2,1-2H3/p+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate has a molecular weight of 332.46 g/mol, XLogP of 3.37, 4 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-(3-cyclohexyl-2-hydroxyphenyl)acetate is sourced from PubChem (CID 22998337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).