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

C22H29F2IN2O3 — CID 24753642

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

2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide (PubChem CID 24753642) has the molecular formula C22H29F2IN2O3 and a molecular weight of 534.39 g/mol. Its IUPAC name is 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide.

Molecular Properties

• Compound Name: 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
• PubChem CID: 24753642
• Molecular Formula: C22H29F2IN2O3
• Molecular Weight: 534.39 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
• SMILES: CC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C.[I-]
• InChI: InChI=1S/C22H29F2N2O3.HI/c1-16(2)19-25(3)11-12-26(19)13-14-29-20(27)22(28,17-7-5-4-6-8-17)18-9-10-21(23,24)15-18;/h4-8,11-12,16,18,28H,9-10,13-15H2,1-3H3;1H/q+1;/p-1/t18-,22-;/m0./s1
• InChIKey: PEYZEFSVCIURLY-COBSGTNCSA-M
• XLogP: 0.31
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

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

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

The canonical SMILES for 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide is CC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C.[I-].

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

The InChIKey is PEYZEFSVCIURLY-COBSGTNCSA-M. The full InChI is InChI=1S/C22H29F2N2O3.HI/c1-16(2)19-25(3)11-12-26(19)13-14-29-20(27)22(28,17-7-5-4-6-8-17)18-9-10-21(23,24)15-18;/h4-8,11-12,16,18,28H,9-10,13-15H2,1-3H3;1H/q+1;/p-1/t18-,22-;/m0./s1.

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

2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide has a molecular weight of 534.39 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide is sourced from PubChem (CID 24753642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).