(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol

C21H25Cl2NO2 — CID 139719859

IUPAC(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO2/c1-24-14-18(25)13-17(24)10-11-26-21-5-3-2-4-16(21)8-6-15-7-9-19(22)20(23)12-15/h2-5,7,9,12,17-18,25H,6,8,10-11,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyRZVWAOVOWNAFIJ-QZTJIDSGSA-N
MW394.34 g/mol
LogP4.61
Rot. Bonds7

About (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol

(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (PubChem CID 139719859) has the molecular formula C21H25Cl2NO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
PubChem CID139719859
Molecular FormulaC21H25Cl2NO2
Molecular Weight394.34 g/mol
Exact Mass393.13
IUPAC Name(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO2/c1-24-14-18(25)13-17(24)10-11-26-21-5-3-2-4-16(21)8-6-15-7-9-19(22)20(23)12-15/h2-5,7,9,12,17-18,25H,6,8,10-11,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyRZVWAOVOWNAFIJ-QZTJIDSGSA-N
XLogP4.61
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.61
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-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 139719968
(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 67584157
(3R,5R)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride
CID 67660121
ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 139719887
(2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine
CID 139719971
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
[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
CID 139719881
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride
CID 139719866

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (CID 139719859) is (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol is CN1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is RZVWAOVOWNAFIJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H25Cl2NO2/c1-24-14-18(25)13-17(24)10-11-26-21-5-3-2-4-16(21)8-6-15-7-9-19(22)20(23)12-15/h2-5,7,9,12,17-18,25H,6,8,10-11,13-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 394.34 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 139719859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).