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

C29H35ClN2O4 — CID 10815583

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

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride (PubChem CID 10815583) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride.

Molecular Properties

• Compound Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride
• PubChem CID: 10815583
• Molecular Formula: C29H35ClN2O4
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.23
• IUPAC Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride
• SMILES: COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(=O)Nc3ccccc3)C[NH+]2C)c1.[Cl-]
• InChI: InChI=1S/C29H34N2O4.ClH/c1-31-21-27(35-29(32)30-24-11-4-3-5-12-24)20-25(31)17-18-34-28-14-7-6-10-23(28)16-15-22-9-8-13-26(19-22)33-2;/h3-14,19,25,27H,15-18,20-21H2,1-2H3,(H,30,32);1H/t25-,27-;/m1./s1
• InChIKey: LYCRBCIQUZDEGO-MKOQQXGASA-N
• XLogP: 1.16
• TPSA: 61.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
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] N-phenylcarbamate chloride?

The IUPAC name of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride (CID 10815583) is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride.

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

The canonical SMILES for [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride is COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(=O)Nc3ccccc3)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] N-phenylcarbamate chloride?

The InChIKey is LYCRBCIQUZDEGO-MKOQQXGASA-N. The full InChI is InChI=1S/C29H34N2O4.ClH/c1-31-21-27(35-29(32)30-24-11-4-3-5-12-24)20-25(31)17-18-34-28-14-7-6-10-23(28)16-15-22-9-8-13-26(19-22)33-2;/h3-14,19,25,27H,15-18,20-21H2,1-2H3,(H,30,32);1H/t25-,27-;/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] N-phenylcarbamate chloride?

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride has a molecular weight of 511.06 g/mol, XLogP of 1.16, 10 rotatable bonds, 2 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] N-phenylcarbamate chloride is sourced from PubChem (CID 10815583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).