(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride

C22H30ClNO2 — CID 10738261

IUPAC(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride
SMILESCOc1cccc(CCc2ccccc2OCC[C@H]2CCC[NH+]2C)c1.[Cl-]
InChIInChI=1S/C22H29NO2.ClH/c1-23-15-6-9-20(23)14-16-25-22-11-4-3-8-19(22)13-12-18-7-5-10-21(17-18)24-2;/h3-5,7-8,10-11,17,20H,6,9,12-16H2,1-2H3;1H/t20-;/m1./s1
InChIKeyYLZYGKTZDVFUGZ-VEIFNGETSA-N
MW375.94 g/mol
LogP-0.07
Rot. Bonds8

About (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride

(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride (PubChem CID 10738261) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride.

Molecular Properties

Compound Name(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride
PubChem CID10738261
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride
SMILESCOc1cccc(CCc2ccccc2OCC[C@H]2CCC[NH+]2C)c1.[Cl-]
InChIInChI=1S/C22H29NO2.ClH/c1-23-15-6-9-20(23)14-16-25-22-11-4-3-8-19(22)13-12-18-7-5-10-21(17-18)24-2;/h3-5,7-8,10-11,17,20H,6,9,12-16H2,1-2H3;1H/t20-;/m1./s1
InChIKeyYLZYGKTZDVFUGZ-VEIFNGETSA-N
XLogP-0.07
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride
CID 10670454
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpiperidine;hydrochloride
CID 57497623
4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride
CID 10529147
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] N-phenylcarbamate chloride
CID 10815583
ethyl (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10524872
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
CID 10553785
ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10597843
ethyl (2R,4S)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 11796001
(NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine
CID 101063126
[(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 (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride?
The IUPAC name of (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride (CID 10738261) is (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride.
What is the SMILES notation for (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride?
The canonical SMILES for (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride is COc1cccc(CCc2ccccc2OCC[C@H]2CCC[NH+]2C)c1.[Cl-].
What is the InChIKey of (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride?
The InChIKey is YLZYGKTZDVFUGZ-VEIFNGETSA-N. The full InChI is InChI=1S/C22H29NO2.ClH/c1-23-15-6-9-20(23)14-16-25-22-11-4-3-8-19(22)13-12-18-7-5-10-21(17-18)24-2;/h3-5,7-8,10-11,17,20H,6,9,12-16H2,1-2H3;1H/t20-;/m1./s1.
What are the key properties of (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride?
(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride has a molecular weight of 375.94 g/mol, XLogP of -0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride is sourced from PubChem (CID 10738261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).