3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate

C19H25F2N2O3S+ — CID 57434272

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate
SMILESCc1n(CCCOC(=O)C(O)(c2cccs2)C2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C19H25F2N2O3S/c1-14-22(2)9-10-23(14)8-4-11-26-17(24)19(25,16-5-3-12-27-16)15-6-7-18(20,21)13-15/h3,5,9-10,12,15,25H,4,6-8,11,13H2,1-2H3/q+1
InChIKeyOPHNOIHKSCAXOJ-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.94
Rot. Bonds7

About 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate

3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 57434272) has the molecular formula C19H25F2N2O3S+ and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID57434272
Molecular FormulaC19H25F2N2O3S+
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate
SMILESCc1n(CCCOC(=O)C(O)(c2cccs2)C2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C19H25F2N2O3S/c1-14-22(2)9-10-23(14)8-4-11-26-17(24)19(25,16-5-3-12-27-16)15-6-7-18(20,21)13-15/h3,5,9-10,12,15,25H,4,6-8,11,13H2,1-2H3/q+1
InChIKeyOPHNOIHKSCAXOJ-UHFFFAOYSA-N
XLogP2.94
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
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-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 87437446
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-[(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
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753540

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate (CID 57434272) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate is Cc1n(CCCOC(=O)C(O)(c2cccs2)C2CCC(F)(F)C2)cc[n+]1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is OPHNOIHKSCAXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N2O3S/c1-14-22(2)9-10-23(14)8-4-11-26-17(24)19(25,16-5-3-12-27-16)15-6-7-18(20,21)13-15/h3,5,9-10,12,15,25H,4,6-8,11,13H2,1-2H3/q+1.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate?
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 399.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 57434272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).