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

C20H25F2N2O3+ — CID 24753732

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C20H25F2N2O3/c1-15-23(2)10-11-24(15)12-13-27-18(25)20(26,16-6-4-3-5-7-16)17-8-9-19(21,22)14-17/h3-7,10-11,17,26H,8-9,12-14H2,1-2H3/q+1/t17-,20-/m0/s1
InChIKeyFVEMSLCKVFBYPQ-PXNSSMCTSA-N
MW379.43 g/mol
LogP2.49
Rot. Bonds6

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

2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 24753732) has the molecular formula C20H25F2N2O3+ and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID24753732
Molecular FormulaC20H25F2N2O3+
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C20H25F2N2O3/c1-15-23(2)10-11-24(15)12-13-27-18(25)20(26,16-6-4-3-5-7-16)17-8-9-19(21,22)14-17/h3-7,10-11,17,26H,8-9,12-14H2,1-2H3/q+1/t17-,20-/m0/s1
InChIKeyFVEMSLCKVFBYPQ-PXNSSMCTSA-N
XLogP2.49
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 24753732) is 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is Cc1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C.
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is FVEMSLCKVFBYPQ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H25F2N2O3/c1-15-23(2)10-11-24(15)12-13-27-18(25)20(26,16-6-4-3-5-7-16)17-8-9-19(21,22)14-17/h3-7,10-11,17,26H,8-9,12-14H2,1-2H3/q+1/t17-,20-/m0/s1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 379.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 24753732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).