[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate

C29H33NO5 — CID 10553785

About [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate (PubChem CID 10553785) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate.

Molecular Properties

• Compound Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
• PubChem CID: 10553785
• Molecular Formula: C29H33NO5
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.24
• IUPAC Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
• SMILES: COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(=O)Oc3ccccc3)CN2C)c1
• InChI: InChI=1S/C29H33NO5/c1-30-21-27(35-29(31)34-25-11-4-3-5-12-25)20-24(30)17-18-33-28-14-7-6-10-23(28)16-15-22-9-8-13-26(19-22)32-2/h3-14,19,24,27H,15-18,20-21H2,1-2H3/t24-,27-/m1/s1
• InChIKey: TWEAOUDRQSTNEN-SHQCIBLASA-N
• XLogP: 5.54
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate (CID 10553785) is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate.

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

The canonical SMILES for [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate is COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(=O)Oc3ccccc3)CN2C)c1.

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

The InChIKey is TWEAOUDRQSTNEN-SHQCIBLASA-N. The full InChI is InChI=1S/C29H33NO5/c1-30-21-27(35-29(31)34-25-11-4-3-5-12-25)20-24(30)17-18-33-28-14-7-6-10-23(28)16-15-22-9-8-13-26(19-22)32-2/h3-14,19,24,27H,15-18,20-21H2,1-2H3/t24-,27-/m1/s1.

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

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate has a molecular weight of 475.59 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-3-yl] phenyl carbonate is sourced from PubChem (CID 10553785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).