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ACTIVE PHARMA INGREDIENTS

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Also known as: 73286-70-1, N-boc-3-pyrroline, N-boc-2,5-dihydropyrrole, 1-boc-2,5-dihydro-1h-pyrrole, Tert-butyl 2,5-dihydropyrrole-1-carboxylate, N-boc-2,5-dihydro-1h-pyrrole

Molecular Formula

C₉H₁₅NO₂

Molecular Weight

169.22 g/mol

InChI Key

YEBDZDMYLQHGGZ-UHFFFAOYSA-N

1 2D Structure

N-T-Boc-2,5-Dihydropyrrole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2,5-dihydropyrrole-1-carboxylate

2.1.2 InChI

InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3

2.1.3 InChI Key

YEBDZDMYLQHGGZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CC=CC1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 73286-70-1

2. N-boc-3-pyrroline

3. N-boc-2,5-dihydropyrrole

4. 1-boc-2,5-dihydro-1h-pyrrole

5. Tert-butyl 2,5-dihydropyrrole-1-carboxylate

6. N-boc-2,5-dihydro-1h-pyrrole

7. Tert-butyl 2h-pyrrole-1(5h)-carboxylate

8. 2,5-dihydro-pyrrole-1-carboxylic Acid Tert-butyl Ester

9. 1h-pyrrole-1-carboxylic Acid, 2,5-dihydro-, 1,1-dimethylethyl Ester

10. 2,5-dihydropyrrole-1-carboxylic Acid Tert-butyl Ester

11. Mfcd01863512

12. Tert-butyl-2,5-dihydro-1h-pyrrole-1-carboxylate

13. Schembl222920

14. N-t-butoxycarbonyl-3-pyrroline

15. 1-t-butoxycarbonyl-3-pyrroline

16. Dtxsid60408785

17. 1-tert-butoxycarbonyl-3-pyrroline

18. N-(t-butoxycarbonyl)-3-pyrroline

19. Zinc403226

20. Act10892

21. Bcp24358

22. Cs-d0811

23. 1-(tert-butoxycarbonyl)-3-pyrroline

24. N-(tert-butoxycarbonyl)-3-pyrroline

25. Tert-butyl 3-pyrroline-1-carboxylate

26. Akos005145537

27. Akos025243463

28. Pb34003

29. Ps-3886

30. N-boc-2,5-dihydro-1h-pyrrole, 96%

31. Bp-13132

32. Db-031069

33. A9467

34. Am20100702

35. B3735

36. Ft-0649578

37. En300-50372

38. Tert-butyl 2,5-dihydro-1h-pyrrole-l-carboxylate

39. 286b701

40. A927921

41. W-203671

42. 1,1-dimethylethyl 2,5-dihydro-1h-pyrrole-1-carboxylate

43. 2,5-dihydro-pyrrole-1 -carboxylic Acid Tert-butyl Ester

44. F0001-1854

45. Z1245633303

46. 2-methyl-2-propanyl 2,5-dihydro-1h-pyrrole-1-carboxylate

47. 2,5-dihydro-1h-pyrrole-1-carboxylic Acid 1,1-dimethylethyl Ester

48. Tert-butyl 2h-pyrrole-1(5h)-carboxylate;n-boc-2,5-dihydropyrrole

2.3 Create Date

2005-09-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₅NO₂
Molecular Weight	169.22 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	169.110278721 g/mol
Monoisotopic Mass	169.110278721 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	195
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1