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

C21H27F2N2O3+ — CID 25003622

IUPAC2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCCn1cc[n+](CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C
InChIInChI=1S/C21H27F2N2O3/c1-3-24-11-12-25(16(24)2)13-14-28-19(26)21(27,17-7-5-4-6-8-17)18-9-10-20(22,23)15-18/h4-8,11-12,18,27H,3,9-10,13-15H2,1-2H3/q+1/t18-,21-/m0/s1
InChIKeyQRHCKURARVRULB-RXVVDRJESA-N
MW393.45 g/mol
LogP2.97
Rot. Bonds7

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

2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 25003622) has the molecular formula C21H27F2N2O3+ and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID25003622
Molecular FormulaC21H27F2N2O3+
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCCn1cc[n+](CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C
InChIInChI=1S/C21H27F2N2O3/c1-3-24-11-12-25(16(24)2)13-14-28-19(26)21(27,17-7-5-4-6-8-17)18-9-10-20(22,23)15-18/h4-8,11-12,18,27H,3,9-10,13-15H2,1-2H3/q+1/t18-,21-/m0/s1
InChIKeyQRHCKURARVRULB-RXVVDRJESA-N
XLogP2.97
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 ≤ 52.97
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-(2-methylimidazol-1-yl)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 56658568
2-(2-methylimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 56658580
2-imidazol-1-ylethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 56662024
2-(2-methylimidazol-1-yl)ethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 56672425
2-imidazol-1-ylethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 56675810
2-(2-methylimidazol-1-yl)ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 56682422
[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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 25003622) is 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is CCn1cc[n+](CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C.
What is the InChIKey of 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is QRHCKURARVRULB-RXVVDRJESA-N. The full InChI is InChI=1S/C21H27F2N2O3/c1-3-24-11-12-25(16(24)2)13-14-28-19(26)21(27,17-7-5-4-6-8-17)18-9-10-20(22,23)15-18/h4-8,11-12,18,27H,3,9-10,13-15H2,1-2H3/q+1/t18-,21-/m0/s1.
What are the key properties of 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 393.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-methylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 25003622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).