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Also known as: 136465-81-1, (s)-n-tert-butyldecahydroisoquinoline-3-carboxamide, (3s,4as,8as)-decahydro-n-t-butyl-3-isoquinolinecarboxamide, [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide, (3s,4as,8as)-n-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide, (3s,4as,8as)-n-tert-butyldecahydro-3-isoquinolinecarboxamide
Molecular Formula
C14H26N2O
Molecular Weight
238.37  g/mol
InChI Key
UPZBXVBPICTBDP-TUAOUCFPSA-N

CAS 136465-81-1
1 2D Structure

CAS 136465-81-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
2.1.2 InChI
InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
2.1.3 InChI Key
UPZBXVBPICTBDP-TUAOUCFPSA-N
2.1.4 Canonical SMILES
CC(C)(C)NC(=O)C1CC2CCCCC2CN1
2.1.5 Isomeric SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 136465-81-1

2. (s)-n-tert-butyldecahydroisoquinoline-3-carboxamide

3. (3s,4as,8as)-decahydro-n-t-butyl-3-isoquinolinecarboxamide

4. [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide

5. (3s,4as,8as)-n-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide

6. (3s,4as,8as)-n-tert-butyldecahydro-3-isoquinolinecarboxamide

7. Isoquin 3t-bunhco

8. (s)-tert-butyl Decahydro-3-isoquinolinecarboxamide

9. Schembl6205930

10. Dtxsid60929440

11. Hms1668c11

12. Zinc4262518

13. Mfcd00800360

14. Akos015919873

15. Ccg-247503

16. Cs-w020626

17. Ac-22560

18. Ds-11645

19. Am20070453

20. B3410

21. A25066

22. (s)-n-t-butyldecahydroisoquinoline-3-carboxamide

23. 465b811

24. (s)-n-t-butyl Decahydro-3-iso-quinolinecarboxamide

25. J-006850

26. (3s,4as,8ar)-n-tert-butyldecahydroisoquinoline-3-carboxamide

27. (3s,4as,8as)-n-tert-butyl Decahydroisoquinoline-3-carboxamide

28. N-tert.butyldecahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

29. N-tertbutyldecahydro(4as, 8as)isoquinoline-3(s)-carboxamide

30. (3s, 4as, 8as)-decahydroisoquinoline-3-carboxylic Acid T-butylamide

31. (3s,4as,8as)-decahydroisoquinoline-3-carboxylic Acid T-butylamide

32. (4abeta,8abeta)-n-tert-butyldecahydroisoquinoline-3alpha-carboxamide

33. N-tert-butyldecahydroisoquinoline-3-carboxamide, (3-s,4as,8as)

34. N-tert.butyl -decahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

35. N-tert.butyl-decahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

36. (3s, 4as, 8as) -decahydroisoquinoline-3-carboxylic Acid T-butylamide

37. (3s,4as,8as)-n-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

38. [3s-(3 Alpha ,4a Beta ,8a Beta )]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide

39. [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide, 98%

2.3 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 238.37 g/mol
Molecular Formula C14H26N2O
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass238.204513457 g/mol
Monoisotopic Mass238.204513457 g/mol
Topological Polar Surface Area41.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity282
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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