(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride

C21H27ClFNO2 — CID 67584157

IUPAC(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
SMILESCN1C[C@H](O)C[C@H]1CCOc1ccc(F)cc1CCc1ccccc1.Cl
InChIInChI=1S/C21H26FNO2.ClH/c1-23-15-20(24)14-19(23)11-12-25-21-10-9-18(22)13-17(21)8-7-16-5-3-2-4-6-16;/h2-6,9-10,13,19-20,24H,7-8,11-12,14-15H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyGNUMZZKXWTXZAC-GZJHNZOKSA-N
MW379.90 g/mol
LogP3.87
Rot. Bonds7

About (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride

(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride (PubChem CID 67584157) has the molecular formula C21H27ClFNO2 and a molecular weight of 379.90 g/mol. Its IUPAC name is (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
PubChem CID67584157
Molecular FormulaC21H27ClFNO2
Molecular Weight379.90 g/mol
Exact Mass379.17
IUPAC Name(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
SMILESCN1C[C@H](O)C[C@H]1CCOc1ccc(F)cc1CCc1ccccc1.Cl
InChIInChI=1S/C21H26FNO2.ClH/c1-23-15-20(24)14-19(23)11-12-25-21-10-9-18(22)13-17(21)8-7-16-5-3-2-4-6-16;/h2-6,9-10,13,19-20,24H,7-8,11-12,14-15H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyGNUMZZKXWTXZAC-GZJHNZOKSA-N
XLogP3.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 53.87
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)-1-methyl-5-[2-[5-methyl-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride
CID 67660121
(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 139719968
(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 139719859
1-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol;hydrochloride
CID 67660130
1-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidin-3-ol
CID 22441845
(2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine
CID 139719971
ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 139719887
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
CID 10553785
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-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
CID 139719881
ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10597843

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride (CID 67584157) is (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride is CN1C[C@H](O)C[C@H]1CCOc1ccc(F)cc1CCc1ccccc1.Cl.
What is the InChIKey of (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?
The InChIKey is GNUMZZKXWTXZAC-GZJHNZOKSA-N. The full InChI is InChI=1S/C21H26FNO2.ClH/c1-23-15-20(24)14-19(23)11-12-25-21-10-9-18(22)13-17(21)8-7-16-5-3-2-4-6-16;/h2-6,9-10,13,19-20,24H,7-8,11-12,14-15H2,1H3;1H/t19-,20-;/m1./s1.
What are the key properties of (3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?
(3R,5R)-5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride has a molecular weight of 379.90 g/mol, XLogP of 3.87, 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-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 67584157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).