(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol

C22H29NO3 — CID 10668211

IUPAC(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCOc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1
InChIInChI=1S/C22H29NO3/c1-23-16-20(24)15-19(23)12-13-26-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)25-2/h3-9,14,19-20,24H,10-13,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyAFZLABYDOCWQBQ-WOJBJXKFSA-N
MW355.48 g/mol
LogP3.31
Rot. Bonds8

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

(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (PubChem CID 10668211) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
PubChem CID10668211
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCOc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1
InChIInChI=1S/C22H29NO3/c1-23-16-20(24)15-19(23)12-13-26-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)25-2/h3-9,14,19-20,24H,10-13,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyAFZLABYDOCWQBQ-WOJBJXKFSA-N
XLogP3.31
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (CID 10668211) is (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol is COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1.
What is the InChIKey of (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is AFZLABYDOCWQBQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H29NO3/c1-23-16-20(24)15-19(23)12-13-26-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)25-2/h3-9,14,19-20,24H,10-13,15-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 355.48 g/mol, XLogP of 3.31, 8 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-3-ol is sourced from PubChem (CID 10668211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).