ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate

C24H29F2NO5 — CID 139719978

IUPACethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(OC(F)F)c1
InChIInChI=1S/C24H29F2NO5/c1-2-30-24(29)27-16-20(28)15-19(27)12-13-31-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)32-23(25)26/h3-9,14,19-20,23,28H,2,10-13,15-16H2,1H3/t19-,20-/m1/s1
InChIKeyBDICGLWQWUXAPW-WOJBJXKFSA-N
MW449.49 g/mol
LogP4.43
Rot. Bonds10

About ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate

ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 139719978) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID139719978
Molecular FormulaC24H29F2NO5
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Nameethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(OC(F)F)c1
InChIInChI=1S/C24H29F2NO5/c1-2-30-24(29)27-16-20(28)15-19(27)12-13-31-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)32-23(25)26/h3-9,14,19-20,23,28H,2,10-13,15-16H2,1H3/t19-,20-/m1/s1
InChIKeyBDICGLWQWUXAPW-WOJBJXKFSA-N
XLogP4.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 139719887
(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-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
CID 139719881
ethyl (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10524872
(3R,5R)-1-methyl-5-[2-[2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 10594780
butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 54387812
[(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
(3R,5R)-5-[2-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 139719859
butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 151773902

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 139719978) is ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate is CCOC(=O)N1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(OC(F)F)c1.
What is the InChIKey of ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BDICGLWQWUXAPW-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29F2NO5/c1-2-30-24(29)27-16-20(28)15-19(27)12-13-31-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)32-23(25)26/h3-9,14,19-20,23,28H,2,10-13,15-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139719978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).