3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

C21H27F2N2O3+ — CID 57463237

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C21H27F2N2O3/c1-16-24(2)12-13-25(16)11-6-14-28-19(26)21(27,17-7-4-3-5-8-17)18-9-10-20(22,23)15-18/h3-5,7-8,12-13,18,27H,6,9-11,14-15H2,1-2H3/q+1/t18-,21-/m0/s1
InChIKeyJNBCYOUNFJVFIT-RXVVDRJESA-N
MW393.45 g/mol
LogP2.88
Rot. Bonds7

About 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 57463237) has the molecular formula C21H27F2N2O3+ and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID57463237
Molecular FormulaC21H27F2N2O3+
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C21H27F2N2O3/c1-16-24(2)12-13-25(16)11-6-14-28-19(26)21(27,17-7-4-3-5-8-17)18-9-10-20(22,23)15-18/h3-5,7-8,12-13,18,27H,6,9-11,14-15H2,1-2H3/q+1/t18-,21-/m0/s1
InChIKeyJNBCYOUNFJVFIT-RXVVDRJESA-N
XLogP2.88
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 57434272
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-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003985
4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25006439
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
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-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463331
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 57463237) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is Cc1n(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is JNBCYOUNFJVFIT-RXVVDRJESA-N. The full InChI is InChI=1S/C21H27F2N2O3/c1-16-24(2)12-13-25(16)11-6-14-28-19(26)21(27,17-7-4-3-5-8-17)18-9-10-20(22,23)15-18/h3-5,7-8,12-13,18,27H,6,9-11,14-15H2,1-2H3/q+1/t18-,21-/m0/s1.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 393.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 57463237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).