2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide

C21H31BrNO4- — CID 21127752

IUPAC2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide
SMILESC[N+]12CCC(CC1)C(O)C2.O=C([O-])C(O)(c1ccccc1)C1CCCC1.[Br-]
InChIInChI=1S/C13H16O3.C8H16NO.BrH/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10;1-9-4-2-7(3-5-9)8(10)6-9;/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15);7-8,10H,2-6H2,1H3;1H/q;+1;/p-2
InChIKeyJDLWQYBUKMQSLG-UHFFFAOYSA-L
MW441.39 g/mol
LogP-1.96
Rot. Bonds3

About 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide

2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide (PubChem CID 21127752) has the molecular formula C21H31BrNO4- and a molecular weight of 441.39 g/mol. Its IUPAC name is 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide.

Molecular Properties

Compound Name2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide
PubChem CID21127752
Molecular FormulaC21H31BrNO4-
Molecular Weight441.39 g/mol
Exact Mass440.14
IUPAC Name2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide
SMILESC[N+]12CCC(CC1)C(O)C2.O=C([O-])C(O)(c1ccccc1)C1CCCC1.[Br-]
InChIInChI=1S/C13H16O3.C8H16NO.BrH/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10;1-9-4-2-7(3-5-9)8(10)6-9;/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15);7-8,10H,2-6H2,1H3;1H/q;+1;/p-2
InChIKeyJDLWQYBUKMQSLG-UHFFFAOYSA-L
XLogP-1.96
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide with MolForge

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Related Compounds

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
[(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
2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide
CID 139752454
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate
CID 23615823
(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 69263738
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide?
The IUPAC name of 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide (CID 21127752) is 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide.
What is the SMILES notation for 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide?
The canonical SMILES for 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide is C[N+]12CCC(CC1)C(O)C2.O=C([O-])C(O)(c1ccccc1)C1CCCC1.[Br-].
What is the InChIKey of 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide?
The InChIKey is JDLWQYBUKMQSLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16O3.C8H16NO.BrH/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10;1-9-4-2-7(3-5-9)8(10)6-9;/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15);7-8,10H,2-6H2,1H3;1H/q;+1;/p-2.
What are the key properties of 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide?
2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide has a molecular weight of 441.39 g/mol, XLogP of -1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide is sourced from PubChem (CID 21127752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).