(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide

C21H30INO3 — CID 69263738

IUPAC(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
SMILESC[N+]1(C)CC2CCC1C2OC(=O)[C@](O)(c1ccccc1)C1CCCC1.[I-]
InChIInChI=1S/C21H30NO3.HI/c1-22(2)14-15-12-13-18(22)19(15)25-20(23)21(24,17-10-6-7-11-17)16-8-4-3-5-9-16;/h3-5,8-9,15,17-19,24H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t15?,18?,19?,21-;/m0./s1
InChIKeyBOGNYMUICMJKEF-XOHXNHKPSA-M
MW471.38 g/mol
LogP-0.15
Rot. Bonds4

About (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide

(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide (PubChem CID 69263738) has the molecular formula C21H30INO3 and a molecular weight of 471.38 g/mol. Its IUPAC name is (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide.

Molecular Properties

Compound Name(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
PubChem CID69263738
Molecular FormulaC21H30INO3
Molecular Weight471.38 g/mol
Exact Mass471.13
IUPAC Name(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
SMILESC[N+]1(C)CC2CCC1C2OC(=O)[C@](O)(c1ccccc1)C1CCCC1.[I-]
InChIInChI=1S/C21H30NO3.HI/c1-22(2)14-15-12-13-18(22)19(15)25-20(23)21(24,17-10-6-7-11-17)16-8-4-3-5-9-16;/h3-5,8-9,15,17-19,24H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t15?,18?,19?,21-;/m0./s1
InChIKeyBOGNYMUICMJKEF-XOHXNHKPSA-M
XLogP-0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide
CID 24894807
[(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
[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 53372939
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
The IUPAC name of (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide (CID 69263738) is (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide.
What is the SMILES notation for (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
The canonical SMILES for (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide is C[N+]1(C)CC2CCC1C2OC(=O)[C@](O)(c1ccccc1)C1CCCC1.[I-].
What is the InChIKey of (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
The InChIKey is BOGNYMUICMJKEF-XOHXNHKPSA-M. The full InChI is InChI=1S/C21H30NO3.HI/c1-22(2)14-15-12-13-18(22)19(15)25-20(23)21(24,17-10-6-7-11-17)16-8-4-3-5-9-16;/h3-5,8-9,15,17-19,24H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t15?,18?,19?,21-;/m0./s1.
What are the key properties of (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide has a molecular weight of 471.38 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide is sourced from PubChem (CID 69263738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).