[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride

C24H32ClNO4 — CID 10670454

About [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride (PubChem CID 10670454) has the molecular formula C24H32ClNO4 and a molecular weight of 433.98 g/mol. Its IUPAC name is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride.

Molecular Properties

• Compound Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride
• PubChem CID: 10670454
• Molecular Formula: C24H32ClNO4
• Molecular Weight: 433.98 g/mol
• Exact Mass: 433.20
• IUPAC Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride
• SMILES: COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(C)=O)C[NH+]2C)c1.[Cl-]
• InChI: InChI=1S/C24H31NO4.ClH/c1-18(26)29-23-16-21(25(2)17-23)13-14-28-24-10-5-4-8-20(24)12-11-19-7-6-9-22(15-19)27-3;/h4-10,15,21,23H,11-14,16-17H2,1-3H3;1H/t21-,23-;/m1./s1
• InChIKey: XNUZWNJCHWZOQW-BLDCTAJRSA-N
• XLogP: -0.53
• TPSA: 49.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.98
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride (CID 10670454) is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride.

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

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

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

The InChIKey is XNUZWNJCHWZOQW-BLDCTAJRSA-N. The full InChI is InChI=1S/C24H31NO4.ClH/c1-18(26)29-23-16-21(25(2)17-23)13-14-28-24-10-5-4-8-20(24)12-11-19-7-6-9-22(15-19)27-3;/h4-10,15,21,23H,11-14,16-17H2,1-3H3;1H/t21-,23-;/m1./s1.

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

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride has a molecular weight of 433.98 g/mol, XLogP of -0.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride is sourced from PubChem (CID 10670454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).