MolPort-001-791-662

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Also known as: 90315-82-5, (r)-ethyl 2-hydroxy-4-phenylbutanoate, Ethyl (2r)-2-hydroxy-4-phenylbutanoate, Ethyl (r)-(-)-2-hydroxy-4-phenylbutyrate, (r)-2-hydroxy-4-phenylbutyric acid ethyl ester, (r)-(-)-2-hydroxy-4-phenylbutyrate ethyl ester

Molecular Formula

C₁₂H₁₆O₃

Molecular Weight

208.25 g/mol

InChI Key

ZJYKSSGYDPNKQS-LLVKDONJSA-N

FDA UNII

QP7IWH2QOX

1 2D Structure

MolPort-001-791-662

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2R)-2-hydroxy-4-phenylbutanoate

2.1.2 InChI

InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1

2.1.3 InChI Key

ZJYKSSGYDPNKQS-LLVKDONJSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CCC1=CC=CC=C1)O

2.1.5 Isomeric SMILES

CCOC(=O)[C@@H](CCC1=CC=CC=C1)O

2.2 Other Identifiers

2.2.1 UNII

QP7IWH2QOX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (r)-hpbe

2.3.2 Depositor-Supplied Synonyms

1. 90315-82-5

2. (r)-ethyl 2-hydroxy-4-phenylbutanoate

3. Ethyl (2r)-2-hydroxy-4-phenylbutanoate

4. Ethyl (r)-(-)-2-hydroxy-4-phenylbutyrate

5. (r)-2-hydroxy-4-phenylbutyric Acid Ethyl Ester

6. (r)-(-)-2-hydroxy-4-phenylbutyrate Ethyl Ester

7. Qp7iwh2qox

8. (r)-(-)-2-hydroxy-4-phenylbutyric Acid Ethyl Ester

9. Ethyl 2-hydroxy-4-phenylbutyrate, (2r)-

10. Ethyl (r)-2-hydroxy-4-phenylbutanoate

11. R-2-hydroxy-4-phenyl Butyric Acid Ethyl Ester

12. Mfcd00077794

13. (r)-2-hydroxy-4-phenylbutyrate

14. (r)-ethyl-4-phenyl-2-hydroxybutyrate

15. (r)-ethyl-2-hydroxy-4-phenylbutyrate

16. Unii-qp7iwh2qox

17. Ec 618-525-4

18. (r)-hpbe

19. Schembl614649

20. (r)-(-)-2-hydroxy-4-phenylbutyric Acid Ethyl Esther

21. Chembl4630646

22. Zjykssgydpnkqs-llvkdonjsa-

23. Dtxsid20370015

24. Zinc395671

25. Ethyl(r)2-hydroxy-4-phenylbutyrate

26. Ethyl(r)-2-hydroxy-4-phenylbutyrate

27. Ethyl(r)-2-hydroxy-4-phenylbutanoate

28. (r)-ethyl 2-hydroxy-4-phenylbutanate

29. Akos015855479

30. Akos015888226

31. Ac-4318

32. Cs-w015213

33. Ethyl (r)-2-hydroxy-4-phenylbutyrate

34. Ethyl (2r) 2-hydroxy-4-phenylbutyrate

35. R(-) Ethyl-2-hydroxy-4-phenylbutyrate

36. As-14288

37. Ethyl-(2r)-2-hydroxy-4-phenyl-butyrate

38. Db-029729

39. Ethyl-(r)-(-)-2-hydroxy 4-phenylbutyrate

40. H0904

41. (r)-2-hydroxy-4-phenylbutanoic Acid Ethyl Ester

42. Ethyl 2-hydroxy-4-phenylbutyrate, (-)-

43. (r)-2-hydroxy-4-phenylbutyric Acid, Ethyl Ester

44. 315e825

45. Ethyl (r)-(-)-2-hydroxy-4-phenylbutyrate, 98%

46. (alphar)-alpha-hydroxybenzenebutanoic Acid Ethyl Ester

47. (r)-2-hydroxy-4-phenylbutyric Acid Ethyl Ester-[d5]

48. Benzenebutanoic Acid, .alpha.-hydroxy-, Ethyl Ester, (.alpha.r)-

49. Ethyl (r)-(-)-2-hydroxy-4-phenylbutyrate, Chipros(r), Produced By Basf, 98%

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₃
Molecular Weight	208.25 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	208.109944368 g/mol
Monoisotopic Mass	208.109944368 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	185
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1