2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

C26H29F2N2O3+ — CID 24753544

IUPAC2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccccc1
InChIInChI=1S/C26H29F2N2O3/c1-20-29(14-15-30(20)19-21-8-4-2-5-9-21)16-17-33-24(31)26(32,22-10-6-3-7-11-22)23-12-13-25(27,28)18-23/h2-11,14-15,23,32H,12-13,16-19H2,1H3/q+1/t23-,26+/m1/s1
InChIKeyDTHAKFKQQZMAHN-BVAGGSTKSA-N
MW455.53 g/mol
LogP4.00
Rot. Bonds8

About 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 24753544) has the molecular formula C26H29F2N2O3+ and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID24753544
Molecular FormulaC26H29F2N2O3+
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccccc1
InChIInChI=1S/C26H29F2N2O3/c1-20-29(14-15-30(20)19-21-8-4-2-5-9-21)16-17-33-24(31)26(32,22-10-6-3-7-11-22)23-12-13-25(27,28)18-23/h2-11,14-15,23,32H,12-13,16-19H2,1H3/q+1/t23-,26+/m1/s1
InChIKeyDTHAKFKQQZMAHN-BVAGGSTKSA-N
XLogP4.00
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] (2S)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 168299661
[1-Methyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetate
CID 10008228
2-(2-methylimidazol-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 16220187
(2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-N-[3-(2-methylimidazol-1-yl)propyl]-2-phenylacetamide
CID 24753008
3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753355
2-(2-methylimidazol-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753359
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 24753450
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753451
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 24753539
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753540
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 24753543
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;iodide
CID 24753642

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 24753544) is 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is Cc1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is DTHAKFKQQZMAHN-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H29F2N2O3/c1-20-29(14-15-30(20)19-21-8-4-2-5-9-21)16-17-33-24(31)26(32,22-10-6-3-7-11-22)23-12-13-25(27,28)18-23/h2-11,14-15,23,32H,12-13,16-19H2,1H3/q+1/t23-,26+/m1/s1.
What are the key properties of 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 455.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 24753544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).