(1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride

C22H28ClNO3 — CID 117067160

IUPAC(1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccc(C)cc2C)C1.Cl
InChIInChI=1S/C22H27NO3.ClH/c1-4-23-13-12-19(15-23)26-21(24)22(25,18-8-6-5-7-9-18)20-11-10-16(2)14-17(20)3;/h5-11,14,19,25H,4,12-13,15H2,1-3H3;1H
InChIKeyAIGLPCRDFYWQOJ-UHFFFAOYSA-N
MW389.92 g/mol
LogP3.60
Rot. Bonds5

About (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride

(1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride (PubChem CID 117067160) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name(1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride
PubChem CID117067160
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name(1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccc(C)cc2C)C1.Cl
InChIInChI=1S/C22H27NO3.ClH/c1-4-23-13-12-19(15-23)26-21(24)22(25,18-8-6-5-7-9-18)20-11-10-16(2)14-17(20)3;/h5-11,14,19,25H,4,12-13,15H2,1-3H3;1H
InChIKeyAIGLPCRDFYWQOJ-UHFFFAOYSA-N
XLogP3.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-ethylpyrrolidin-3-yl] (2R)-2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate
CID 97355671
[(3S)-1-ethylpyrrolidin-3-yl] (2S)-2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate
CID 129374493
methyl 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate
CID 62214661
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
[(3R)-1-ethylpyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 97355933
ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide
CID 175811913
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670
(1-cyclohexylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396685
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanoic acid
CID 103539211
(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
CID 131749206

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The IUPAC name of (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride (CID 117067160) is (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride.
What is the SMILES notation for (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The canonical SMILES for (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride is CCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccc(C)cc2C)C1.Cl.
What is the InChIKey of (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The InChIKey is AIGLPCRDFYWQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.ClH/c1-4-23-13-12-19(15-23)26-21(24)22(25,18-8-6-5-7-9-18)20-11-10-16(2)14-17(20)3;/h5-11,14,19,25H,4,12-13,15H2,1-3H3;1H.
What are the key properties of (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride?
(1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride has a molecular weight of 389.92 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrolidin-3-yl) 2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate;hydrochloride is sourced from PubChem (CID 117067160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).