(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride

C20H24ClNO3 — CID 170549723

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride
SMILESC[N+]1(C)CCC(OC(=O)C(O)c2ccccc2-c2ccccc2)C1.[Cl-]
InChIInChI=1S/C20H24NO3.ClH/c1-21(2)13-12-16(14-21)24-20(23)19(22)18-11-7-6-10-17(18)15-8-4-3-5-9-15;/h3-11,16,19,22H,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyZFFSWQPQHHTITR-UHFFFAOYSA-M
MW361.87 g/mol
LogP-0.22
Rot. Bonds4

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride (PubChem CID 170549723) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride
PubChem CID170549723
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride
SMILESC[N+]1(C)CCC(OC(=O)C(O)c2ccccc2-c2ccccc2)C1.[Cl-]
InChIInChI=1S/C20H24NO3.ClH/c1-21(2)13-12-16(14-21)24-20(23)19(22)18-11-7-6-10-17(18)15-8-4-3-5-9-15;/h3-11,16,19,22H,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyZFFSWQPQHHTITR-UHFFFAOYSA-M
XLogP-0.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-[2-(1,3-oxazol-2-yl)phenyl]acetate
CID 167085684
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate
CID 169096530
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate
CID 170656092
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
CID 157204595
(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate
CID 142745525
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide
CID 66605372
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
CID 24987734
[(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-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
CID 75218268

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride (CID 170549723) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride is C[N+]1(C)CCC(OC(=O)C(O)c2ccccc2-c2ccccc2)C1.[Cl-].
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride?
The InChIKey is ZFFSWQPQHHTITR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24NO3.ClH/c1-21(2)13-12-16(14-21)24-20(23)19(22)18-11-7-6-10-17(18)15-8-4-3-5-9-15;/h3-11,16,19,22H,12-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride has a molecular weight of 361.87 g/mol, XLogP of -0.22, 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-hydroxy-2-(2-phenylphenyl)acetate chloride is sourced from PubChem (CID 170549723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).