4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride

C26H34ClNO6 — CID 10529147

About 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride

4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride (PubChem CID 10529147) has the molecular formula C26H34ClNO6 and a molecular weight of 492.01 g/mol. Its IUPAC name is 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride.

Molecular Properties

• Compound Name: 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride
• PubChem CID: 10529147
• Molecular Formula: C26H34ClNO6
• Molecular Weight: 492.01 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride
• SMILES: COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)C[NH+]2C)c1.[Cl-]
• InChI: InChI=1S/C26H33NO6.ClH/c1-27-18-23(33-26(30)13-12-25(28)29)17-21(27)14-15-32-24-9-4-3-7-20(24)11-10-19-6-5-8-22(16-19)31-2;/h3-9,16,21,23H,10-15,17-18H2,1-2H3,(H,28,29);1H/t21-,23-;/m1./s1
• InChIKey: LXWJIOOOKKRKLL-BLDCTAJRSA-N
• XLogP: -0.68
• TPSA: 86.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.01
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride?

The IUPAC name of 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride (CID 10529147) is 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride.

What is the SMILES notation for 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride?

The canonical SMILES for 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride is COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)C[NH+]2C)c1.[Cl-].

What is the InChIKey of 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride?

The InChIKey is LXWJIOOOKKRKLL-BLDCTAJRSA-N. The full InChI is InChI=1S/C26H33NO6.ClH/c1-27-18-23(33-26(30)13-12-25(28)29)17-21(27)14-15-32-24-9-4-3-7-20(24)11-10-19-6-5-8-22(16-19)31-2;/h3-9,16,21,23H,10-15,17-18H2,1-2H3,(H,28,29);1H/t21-,23-;/m1./s1.

What are the key properties of 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride?

4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride has a molecular weight of 492.01 g/mol, XLogP of -0.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride is sourced from PubChem (CID 10529147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).