ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride

C24H26ClF4NO3 — CID 10767315

About ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride

ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride (PubChem CID 10767315) has the molecular formula C24H26ClF4NO3 and a molecular weight of 487.92 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride.

Molecular Properties

• Compound Name: ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
• PubChem CID: 10767315
• Molecular Formula: C24H26ClF4NO3
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.15
• IUPAC Name: ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
• SMILES: CCOC(=O)[C@@H]1CCC[NH+](CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1.[Cl-]
• InChI: InChI=1S/C24H25F4NO3.ClH/c1-2-32-24(30)16-4-3-9-29(14-16)10-11-31-15-21(19-12-17(25)5-7-22(19)27)20-13-18(26)6-8-23(20)28;/h5-8,12-13,15-16H,2-4,9-11,14H2,1H3;1H/t16-;/m1./s1
• InChIKey: IDZJFRHOIBLZGR-PKLMIRHRSA-N
• XLogP: 0.51
• TPSA: 39.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?

The IUPAC name of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride (CID 10767315) is ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride.

What is the SMILES notation for ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?

The canonical SMILES for ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride is CCOC(=O)[C@@H]1CCC[NH+](CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1.[Cl-].

What is the InChIKey of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?

The InChIKey is IDZJFRHOIBLZGR-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H25F4NO3.ClH/c1-2-32-24(30)16-4-3-9-29(14-16)10-11-31-15-21(19-12-17(25)5-7-22(19)27)20-13-18(26)6-8-23(20)28;/h5-8,12-13,15-16H,2-4,9-11,14H2,1H3;1H/t16-;/m1./s1.

What are the key properties of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?

ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride has a molecular weight of 487.92 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 10767315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).