(3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride

C22H30ClNO2 — CID 67660121

IUPAC(3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1ccc(CCc2ccccc2)c(OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-17-8-10-19(11-9-18-6-4-3-5-7-18)22(14-17)25-13-12-20-15-21(24)16-23(20)2;/h3-8,10,14,20-21,24H,9,11-13,15-16H2,1-2H3;1H/t20-,21-;/m1./s1
InChIKeyNPDLHDZYSGAUSA-MUCZFFFMSA-N
MW375.94 g/mol
LogP4.04
Rot. Bonds7

About (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride

(3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 67660121) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride
PubChem CID67660121
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name(3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1ccc(CCc2ccccc2)c(OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-17-8-10-19(11-9-18-6-4-3-5-7-18)22(14-17)25-13-12-20-15-21(24)16-23(20)2;/h3-8,10,14,20-21,24H,9,11-13,15-16H2,1-2H3;1H/t20-,21-;/m1./s1
InChIKeyNPDLHDZYSGAUSA-MUCZFFFMSA-N
XLogP4.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-1-methyl-5-[2-[2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 10594780
(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 67584157
(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 139719859
(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 139719968
ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 139719887
ethyl (2R,4S)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 11796001
ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10597843
ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 139719978
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
CID 10553785
(2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine
CID 139719971
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride
CID 139719866
[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
CID 139719881

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride (CID 67660121) is (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride is Cc1ccc(CCc2ccccc2)c(OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl.
What is the InChIKey of (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is NPDLHDZYSGAUSA-MUCZFFFMSA-N. The full InChI is InChI=1S/C22H29NO2.ClH/c1-17-8-10-19(11-9-18-6-4-3-5-7-18)22(14-17)25-13-12-20-15-21(24)16-23(20)2;/h3-8,10,14,20-21,24H,9,11-13,15-16H2,1-2H3;1H/t20-,21-;/m1./s1.
What are the key properties of (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride?
(3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 67660121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).