2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

C28H33F2N2O3+ — CID 69048561

IUPAC2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCC(C)c1[nH]cc(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)[n+]1Cc1ccccc1
InChIInChI=1S/C28H32F2N2O3/c1-20(2)25-31-18-24(32(25)19-21-9-5-3-6-10-21)14-16-35-26(33)28(34,22-11-7-4-8-12-22)23-13-15-27(29,30)17-23/h3-12,18,20,23,34H,13-17,19H2,1-2H3/p+1/t23-,28+/m1/s1
InChIKeyQAPZEQFKFXZNHP-LXFBAYGMSA-O
MW483.58 g/mol
LogP4.88
Rot. Bonds9

About 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 69048561) has the molecular formula C28H33F2N2O3+ and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID69048561
Molecular FormulaC28H33F2N2O3+
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCC(C)c1[nH]cc(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)[n+]1Cc1ccccc1
InChIInChI=1S/C28H32F2N2O3/c1-20(2)25-31-18-24(32(25)19-21-9-5-3-6-10-21)14-16-35-26(33)28(34,22-11-7-4-8-12-22)23-13-15-27(29,30)17-23/h3-12,18,20,23,34H,13-17,19H2,1-2H3/p+1/t23-,28+/m1/s1
InChIKeyQAPZEQFKFXZNHP-LXFBAYGMSA-O
XLogP4.88
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 69049500
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753540
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
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-[3-[(4-fluorophenyl)methyl]-2-propan-2-yl-2H-imidazol-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 142696329
2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463231
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003615
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 69048561) is 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is CC(C)c1[nH]cc(CCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)[n+]1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is QAPZEQFKFXZNHP-LXFBAYGMSA-O. The full InChI is InChI=1S/C28H32F2N2O3/c1-20(2)25-31-18-24(32(25)19-21-9-5-3-6-10-21)14-16-35-26(33)28(34,22-11-7-4-8-12-22)23-13-15-27(29,30)17-23/h3-12,18,20,23,34H,13-17,19H2,1-2H3/p+1/t23-,28+/m1/s1.
What are the key properties of 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 483.58 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-propan-2-yl-1H-imidazol-3-ium-4-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69048561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).