ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

C24H31NO4 — CID 139719887

IUPACethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(C)c1
InChIInChI=1S/C24H31NO4/c1-3-28-24(27)25-17-22(26)16-21(25)13-14-29-23-10-5-4-9-20(23)12-11-19-8-6-7-18(2)15-19/h4-10,15,21-22,26H,3,11-14,16-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyRRPDGGDJLSPBQW-FGZHOGPDSA-N
MW397.52 g/mol
LogP4.14
Rot. Bonds8

About ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 139719887) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
PubChem CID139719887
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(C)c1
InChIInChI=1S/C24H31NO4/c1-3-28-24(27)25-17-22(26)16-21(25)13-14-29-23-10-5-4-9-20(23)12-11-19-8-6-7-18(2)15-19/h4-10,15,21-22,26H,3,11-14,16-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyRRPDGGDJLSPBQW-FGZHOGPDSA-N
XLogP4.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 139719978
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
(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 139719968
butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 54387812
(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-(3,4-dichlorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 139719859
[(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] 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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (CID 139719887) is ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate is CCOC(=O)N1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(C)c1.
What is the InChIKey of ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is RRPDGGDJLSPBQW-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H31NO4/c1-3-28-24(27)25-17-22(26)16-21(25)13-14-29-23-10-5-4-9-20(23)12-11-19-8-6-7-18(2)15-19/h4-10,15,21-22,26H,3,11-14,16-17H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-hydroxy-2-[2-[2-[2-(3-methylphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139719887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).