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

C22H30ClNO3 — CID 16759150

IUPAC(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
SMILESCOc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl
InChIInChI=1S/C22H29NO3.ClH/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;1H/t19-,20-;/m1./s1
InChIKeyOUKRSTJUAQEATQ-GZJHNZOKSA-N
MW391.94 g/mol
LogP3.74
Rot. Bonds8

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

(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride (PubChem CID 16759150) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
PubChem CID16759150
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
SMILESCOc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl
InChIInChI=1S/C22H29NO3.ClH/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;1H/t19-,20-;/m1./s1
InChIKeyOUKRSTJUAQEATQ-GZJHNZOKSA-N
XLogP3.74
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.74
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;hydrochloride?
The IUPAC name of (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride (CID 16759150) is (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride is COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl.
What is the InChIKey of (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?
The InChIKey is OUKRSTJUAQEATQ-GZJHNZOKSA-N. The full InChI is InChI=1S/C22H29NO3.ClH/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;1H/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;hydrochloride?
(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 3.74, 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;hydrochloride is sourced from PubChem (CID 16759150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).