Reboxetine

Synopsis, Chemistry

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Also known as: (s,s)-reboxetine, 98819-76-2, S,s-reboxetine, (2s)-2-[(s)-(2-ethoxyphenoxy)-phenylmethyl]morpholine, L8s50zy490, (2s)-2-[(s)-2-ethoxyphenoxy(phenyl)methyl]morpholine

Molecular Formula

C₁₉H₂₃NO₃

Molecular Weight

313.4 g/mol

InChI Key

CBQGYUDMJHNJBX-OALUTQOASA-N

FDA UNII

L8S50ZY490

Esreboxetine has been used in trials studying the treatment and basic science of Fibromyalgia.

1 2D Structure

Reboxetine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine

2.1.2 InChI

InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

2.1.3 InChI Key

CBQGYUDMJHNJBX-OALUTQOASA-N

2.1.4 Canonical SMILES

CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3

2.1.5 Isomeric SMILES

CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

L8S50ZY490

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (+)-(2s)-2-((s)-(2-ethoxyphenoxy)phenylmethyl)morpholine

2.3.2 Depositor-Supplied Synonyms

1. (s,s)-reboxetine

2. 98819-76-2

3. S,s-reboxetine

4. (2s)-2-[(s)-(2-ethoxyphenoxy)-phenylmethyl]morpholine

5. L8s50zy490

6. (2s)-2-[(s)-2-ethoxyphenoxy(phenyl)methyl]morpholine

7. (s)-2-((s)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine

8. (+)-(2s)-2-((s)-(2-ethoxyphenoxy)phenylmethyl)morpholine

9. Morpholine, 2-((s)-(2-ethoxyphenoxy)phenylmethyl)-, (2s)-

10. Esreboxetine [usan]

11. Esreboxetine (usan/inn)

12. Esreboxetine [usan:inn]

13. Unii-l8s50zy490

14. S-reboxetine

15. Pnu 165442g

16. Tocris-1982

17. Ncgc00025335-01

18. Esreboxetine [inn]

19. (s,s)-(+)-reboxetine

20. Schembl34534

21. Esreboxetine [who-dd]

22. Chembl180101

23. Gtpl4808

24. Zinc6923

25. Bdbm35226

26. (2s)-2-[(s)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine

27. Chebi:125535

28. Dtxsid601009938

29. Db12395

30. D09340

31. 819s762

32. Q5399299

33. Brd-k32814891-001-01-1

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃NO₃
Molecular Weight	313.4 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	313.16779360 g/mol
Monoisotopic Mass	313.16779360 g/mol
Topological Polar Surface Area	39.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	333
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1