CAS 16652-71-4

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Chemistry

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Also known as: 16652-71-4, H-pro-obzl.hcl, L-proline benzyl ester hcl, Benzyl l-prolinate hydrochloride, (s)-benzyl pyrrolidine-2-carboxylate hydrochloride, Proline, phenylmethyl ester, hydrochloride

Molecular Formula

C₁₂H₁₆ClNO₂

Molecular Weight

241.71 g/mol

InChI Key

NEDMOHHWRPHBAL-MERQFXBCSA-N

1 2D Structure

CAS 16652-71-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2S)-pyrrolidine-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H/t11-;/m0./s1

2.1.3 InChI Key

NEDMOHHWRPHBAL-MERQFXBCSA-N

2.1.4 Canonical SMILES

C1CC(NC1)C(=O)OCC2=CC=CC=C2.Cl

2.1.5 Isomeric SMILES

C1C[C@H](NC1)C(=O)OCC2=CC=CC=C2.Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Proline Benzyl Ester

2. Proline Benzyl Ester Hydrochloride

2.2.2 Depositor-Supplied Synonyms

1. 16652-71-4

2. H-pro-obzl.hcl

3. L-proline Benzyl Ester Hcl

4. Benzyl L-prolinate Hydrochloride

5. (s)-benzyl Pyrrolidine-2-carboxylate Hydrochloride

6. Proline, Phenylmethyl Ester, Hydrochloride

7. L-proline Benzyl Ester, Hcl

8. 60668-01-1

9. H-pro-obzl

10. Benzyl (2s)-pyrrolidine-2-carboxylate;hydrochloride

11. Benzyl (2s)-pyrrolidin-1-ium-2-carboxylate;chloride

12. Mfcd00039002

13. L-proline, Phenylmethyl Ester, Hydrochloride

14. Pro-obzl.hcl

15. Pro-obn.hcl

16. Hcl H-pro-obzl

17. H-pro-obn-hcl

18. H-pro-obn.hcl

19. Pro-obn Hydrochloride

20. Proline Benzyl Ester Hcl

21. Schembl630516

22. Benzyl (2s)-pyrrolidine-2-carboxylate Hydrochloride

23. (s)-benzyl Pyrrolidine-2-carboxylate Hcl

24. Proline Benzylester Hydrochloride

25. Proline Benzyl Ester Hydrochloride

26. Dtxsid001347023

27. L-proline Benzylester Hydrochloride

28. Act07326

29. L-proline Benzylester Hydro Chloride

30. L-proline-benzyl Ester Hydrochloride

31. L-proline, Benzyl Ester Hydrochloride

32. Akos015848474

33. Akos015889662

34. L-proline-o-benzyl Ester Hydrochloride

35. (l)-proline Benzyl Ester Hydrochloride

36. Am82201

37. Cs-w012787

38. L-proline Benzyl Ester Hydrochloric Acid

39. Benzyl(s)-pyrrolidine-2-carboxylate Hcl

40. L-proline Benzyl Ester Hydrochloride Salt

41. Ac-19233

42. As-12118

43. Benzyl (s)-pyrrolidine-2-carboxylate Hcl

44. L-proline Benzyl Ester Hydrochloride, 98%

45. P1727

46. I11506

47. M02957

48. W12068

49. L-proline, Phenylmethyl Ester, Hydrochloride Salt

50. 652p714

51. W-107922

52. L-proline, Phenylmethyl Ester, Monohydrochloride Salt

53. F0001-0607

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆ClNO₂
Molecular Weight	241.71 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	241.0869564 g/mol
Monoisotopic Mass	241.0869564 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	212
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	2