[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate

C24H29F2NO4 — CID 139719881

IUPAC[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CCOc2ccccc2CCc2cccc(OC(F)F)c2)N(C)C1
InChIInChI=1S/C24H29F2NO4/c1-17(28)30-22-15-20(27(2)16-22)12-13-29-23-9-4-3-7-19(23)11-10-18-6-5-8-21(14-18)31-24(25)26/h3-9,14,20,22,24H,10-13,15-16H2,1-2H3/t20-,22-/m1/s1
InChIKeyZPCMKMWQJGTXDT-IFMALSPDSA-N
MW433.50 g/mol
LogP4.48
Rot. Bonds10

About [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate

[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate (PubChem CID 139719881) has the molecular formula C24H29F2NO4 and a molecular weight of 433.50 g/mol. Its IUPAC name is [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
PubChem CID139719881
Molecular FormulaC24H29F2NO4
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](CCOc2ccccc2CCc2cccc(OC(F)F)c2)N(C)C1
InChIInChI=1S/C24H29F2NO4/c1-17(28)30-22-15-20(27(2)16-22)12-13-29-23-9-4-3-7-19(23)11-10-18-6-5-8-21(14-18)31-24(25)26/h3-9,14,20,22,24H,10-13,15-16H2,1-2H3/t20-,22-/m1/s1
InChIKeyZPCMKMWQJGTXDT-IFMALSPDSA-N
XLogP4.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
CID 10553785
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride
CID 139719866
ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 139719978
[5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate
CID 139719888
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride
CID 10670454
(3R,5R)-1-methyl-5-[2-[2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 10594780
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
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 139719887
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpiperidine;hydrochloride
CID 57497623

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate (CID 139719881) is [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](CCOc2ccccc2CCc2cccc(OC(F)F)c2)N(C)C1.
What is the InChIKey of [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate?
The InChIKey is ZPCMKMWQJGTXDT-IFMALSPDSA-N. The full InChI is InChI=1S/C24H29F2NO4/c1-17(28)30-22-15-20(27(2)16-22)12-13-29-23-9-4-3-7-19(23)11-10-18-6-5-8-21(14-18)31-24(25)26/h3-9,14,20,22,24H,10-13,15-16H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate?
[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate has a molecular weight of 433.50 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 139719881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).