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

C22H29F2N2O3+ — CID 25003620

IUPAC2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCCC[n+]1ccn(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C
InChIInChI=1S/C22H29F2N2O3/c1-3-11-25-12-13-26(17(25)2)14-15-29-20(27)22(28,18-7-5-4-6-8-18)19-9-10-21(23,24)16-19/h4-8,12-13,19,28H,3,9-11,14-16H2,1-2H3/q+1/t19-,22-/m0/s1
InChIKeyIRSUBVZRLQZCDJ-UGKGYDQZSA-N
MW407.48 g/mol
LogP3.36
Rot. Bonds8

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

2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 25003620) has the molecular formula C22H29F2N2O3+ and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID25003620
Molecular FormulaC22H29F2N2O3+
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCCC[n+]1ccn(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C
InChIInChI=1S/C22H29F2N2O3/c1-3-11-25-12-13-26(17(25)2)14-15-29-20(27)22(28,18-7-5-4-6-8-18)19-9-10-21(23,24)16-19/h4-8,12-13,19,28H,3,9-11,14-16H2,1-2H3/q+1/t19-,22-/m0/s1
InChIKeyIRSUBVZRLQZCDJ-UGKGYDQZSA-N
XLogP3.36
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.36
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-(2-methylimidazol-1-yl)ethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 56672425
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
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753451
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 24753539

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 25003620) is 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is CCC[n+]1ccn(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C.
What is the InChIKey of 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is IRSUBVZRLQZCDJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H29F2N2O3/c1-3-11-25-12-13-26(17(25)2)14-15-29-20(27)22(28,18-7-5-4-6-8-18)19-9-10-21(23,24)16-19/h4-8,12-13,19,28H,3,9-11,14-16H2,1-2H3/q+1/t19-,22-/m0/s1.
What are the key properties of 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 407.48 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 25003620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).