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

C28H33F2N2O3+ — CID 24753540

IUPAC2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccccc1
InChIInChI=1S/C28H33F2N2O3/c1-21(2)25-31(15-16-32(25)20-22-9-5-3-6-10-22)17-18-35-26(33)28(34,23-11-7-4-8-12-23)24-13-14-27(29,30)19-24/h3-12,15-16,21,24,34H,13-14,17-20H2,1-2H3/q+1/t24-,28+/m1/s1
InChIKeySCHWCGSDSHMGSF-YWEHKCAJSA-N
MW483.58 g/mol
LogP4.81
Rot. Bonds9

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

2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 24753540) has the molecular formula C28H33F2N2O3+ and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID24753540
Molecular FormulaC28H33F2N2O3+
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccccc1
InChIInChI=1S/C28H33F2N2O3/c1-21(2)25-31(15-16-32(25)20-22-9-5-3-6-10-22)17-18-35-26(33)28(34,23-11-7-4-8-12-23)24-13-14-27(29,30)19-24/h3-12,15-16,21,24,34H,13-14,17-20H2,1-2H3/q+1/t24-,28+/m1/s1
InChIKeySCHWCGSDSHMGSF-YWEHKCAJSA-N
XLogP4.81
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.81
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

2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463231
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
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25006439
2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003985
2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003615
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463331
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25004316
2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 69048561
3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463345
3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463343

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 24753540) is 2-(3-benzyl-2-propan-2-ylimidazol-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-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is CC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is SCHWCGSDSHMGSF-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H33F2N2O3/c1-21(2)25-31(15-16-32(25)20-22-9-5-3-6-10-22)17-18-35-26(33)28(34,23-11-7-4-8-12-23)24-13-14-27(29,30)19-24/h3-12,15-16,21,24,34H,13-14,17-20H2,1-2H3/q+1/t24-,28+/m1/s1.
What are the key properties of 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 483.58 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 24753540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).