(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate

C23H30NO4+ — CID 23336653

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate
SMILESCc1ccc(C(OCCO)(C(=O)OC2CC[N+](C)(C)C2)c2ccccc2)cc1
InChIInChI=1S/C23H30NO4/c1-18-9-11-20(12-10-18)23(27-16-15-25,19-7-5-4-6-8-19)22(26)28-21-13-14-24(2,3)17-21/h4-12,21,25H,13-17H2,1-3H3/q+1
InChIKeyBIDZPFACTNUEMV-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.64
Rot. Bonds7

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate (PubChem CID 23336653) has the molecular formula C23H30NO4+ and a molecular weight of 384.50 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate
PubChem CID23336653
Molecular FormulaC23H30NO4+
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate
SMILESCc1ccc(C(OCCO)(C(=O)OC2CC[N+](C)(C)C2)c2ccccc2)cc1
InChIInChI=1S/C23H30NO4/c1-18-9-11-20(12-10-18)23(27-16-15-25,19-7-5-4-6-8-19)22(26)28-21-13-14-24(2,3)17-21/h4-12,21,25H,13-17H2,1-3H3/q+1
InChIKeyBIDZPFACTNUEMV-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
CID 23336632
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate
CID 23336655
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(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
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CID 175817334
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate
CID 118232756
(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 (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate (CID 23336653) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate is Cc1ccc(C(OCCO)(C(=O)OC2CC[N+](C)(C)C2)c2ccccc2)cc1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate?
The InChIKey is BIDZPFACTNUEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO4/c1-18-9-11-20(12-10-18)23(27-16-15-25,19-7-5-4-6-8-19)22(26)28-21-13-14-24(2,3)17-21/h4-12,21,25H,13-17H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate has a molecular weight of 384.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate is sourced from PubChem (CID 23336653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).