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

C27H31F2N2O3+ — CID 69049500

IUPAC3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1[nH]cc(CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)[n+]1Cc1ccccc1
InChIInChI=1S/C27H30F2N2O3/c1-20-30-18-24(31(20)19-21-9-4-2-5-10-21)13-8-16-34-25(32)27(33,22-11-6-3-7-12-22)23-14-15-26(28,29)17-23/h2-7,9-12,18,23,33H,8,13-17,19H2,1H3/p+1/t23-,27+/m1/s1
InChIKeyVLUJFBJSOPJNKP-KCWPFWIISA-O
MW469.55 g/mol
LogP4.46
Rot. Bonds9

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

3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 69049500) has the molecular formula C27H31F2N2O3+ and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID69049500
Molecular FormulaC27H31F2N2O3+
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1[nH]cc(CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)[n+]1Cc1ccccc1
InChIInChI=1S/C27H30F2N2O3/c1-20-30-18-24(31(20)19-21-9-4-2-5-10-21)13-8-16-34-25(32)27(33,22-11-6-3-7-12-22)23-14-15-26(28,29)17-23/h2-7,9-12,18,23,33H,8,13-17,19H2,1H3/p+1/t23-,27+/m1/s1
InChIKeyVLUJFBJSOPJNKP-KCWPFWIISA-O
XLogP4.46
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
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
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-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 25006439
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 69049500) is 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is Cc1[nH]cc(CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)[n+]1Cc1ccccc1.
What is the InChIKey of 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is VLUJFBJSOPJNKP-KCWPFWIISA-O. The full InChI is InChI=1S/C27H30F2N2O3/c1-20-30-18-24(31(20)19-21-9-4-2-5-10-21)13-8-16-34-25(32)27(33,22-11-6-3-7-12-22)23-14-15-26(28,29)17-23/h2-7,9-12,18,23,33H,8,13-17,19H2,1H3/p+1/t23-,27+/m1/s1.
What are the key properties of 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 469.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69049500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).