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

C24H33BrF2N2O3 — CID 25003615

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

2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 25003615) has the molecular formula C24H33BrF2N2O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 25003615
• Molecular Formula: C24H33BrF2N2O3
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.16
• IUPAC Name: 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: CCC(CC)n1cc[n+](CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C.[Br-]
• InChI: InChI=1S/C24H33F2N2O3.BrH/c1-4-21(5-2)28-14-13-27(18(28)3)15-16-31-22(29)24(30,19-9-7-6-8-10-19)20-11-12-23(25,26)17-20;/h6-10,13-14,20-21,30H,4-5,11-12,15-17H2,1-3H3;1H/q+1;/p-1/t20-,24-;/m0./s1
• InChIKey: ZKTSMZQDFJCNQA-OGZMHEHASA-M
• XLogP: 1.32
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 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) is 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide is CCC(CC)n1cc[n+](CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C.[Br-].

What is the InChIKey of 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

The InChIKey is ZKTSMZQDFJCNQA-OGZMHEHASA-M. The full InChI is InChI=1S/C24H33F2N2O3.BrH/c1-4-21(5-2)28-14-13-27(18(28)3)15-16-31-22(29)24(30,19-9-7-6-8-10-19)20-11-12-23(25,26)17-20;/h6-10,13-14,20-21,30H,4-5,11-12,15-17H2,1-3H3;1H/q+1;/p-1/t20-,24-;/m0./s1.

What are the key properties of 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 515.44 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 25003615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).