[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride

C27H38ClNO4 — CID 139719866

About [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 139719866) has the molecular formula C27H38ClNO4 and a molecular weight of 476.06 g/mol. Its IUPAC name is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

• Compound Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride
• PubChem CID: 139719866
• Molecular Formula: C27H38ClNO4
• Molecular Weight: 476.06 g/mol
• Exact Mass: 475.25
• IUPAC Name: [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride
• SMILES: COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OC(=O)C(C)(C)C)CN2C)c1.Cl
• InChI: InChI=1S/C27H37NO4.ClH/c1-27(2,3)26(29)32-24-18-22(28(4)19-24)15-16-31-25-12-7-6-10-21(25)14-13-20-9-8-11-23(17-20)30-5;/h6-12,17,22,24H,13-16,18-19H2,1-5H3;1H/t22-,24-;/m1./s1
• InChIKey: AFBSJBVNALWVEF-NOURSWRJSA-N
• XLogP: 5.33
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.06
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride (CID 139719866) is [(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride.

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

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

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

The InChIKey is AFBSJBVNALWVEF-NOURSWRJSA-N. The full InChI is InChI=1S/C27H37NO4.ClH/c1-27(2,3)26(29)32-24-18-22(28(4)19-24)15-16-31-25-12-7-6-10-21(25)14-13-20-9-8-11-23(17-20)30-5;/h6-12,17,22,24H,13-16,18-19H2,1-5H3;1H/t22-,24-;/m1./s1.

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

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 476.06 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 139719866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).