CAS 125995-13-3

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16 Related Intermediates

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Chemistry

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Also known as: 125995-13-3, Tert-butyl 2-[(4r,6r)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate, (4r,cis)-1,1-dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate, (4r,6r)-t-butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate, 1,1-dimethylethyl (4r-cis)-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate, Tert-butyl 2-((4r,6r)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

Molecular Formula

C₁₄H₂₇NO₄

Molecular Weight

273.37 g/mol

InChI Key

HWSHVKNLMBMKSR-GHMZBOCLSA-N

1 2D Structure

CAS 125995-13-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

2.1.2 InChI

InChI=1S/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/t10-,11-/m1/s1

2.1.3 InChI Key

HWSHVKNLMBMKSR-GHMZBOCLSA-N

2.1.4 Canonical SMILES

CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CCN)C

2.1.5 Isomeric SMILES

CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CCN)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 125995-13-3

2. Tert-butyl 2-[(4r,6r)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

3. (4r,cis)-1,1-dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

4. (4r,6r)-t-butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

5. 1,1-dimethylethyl (4r-cis)-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

6. Tert-butyl 2-((4r,6r)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

7. 1,3-dioxane-4-acetic Acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

8. Mfcd07369252

9. Schembl916725

10. Zinc4284042

11. Akos015894231

12. Am90285

13. Cs-w003388

14. Ds-10700

15. Db-005514

16. 95b133

17. 995b133

18. A805453

19. J-005316

20. (4r,6r)-tert-butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4acetate

21. (+/-)-cis-1,1-dimethylethyl 6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

22. (4r)-2,2-dimethyl-6beta-(2-aminoethyl)-1,3-dioxane-4beta-acetic Acid Tert-butyl Ester

23. (4r,6r)-t-butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate, Aldrichcpr

24. (4r-cis)-1,1-dimethyethyl 6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

25. (4r-cis)-1,1-dimethyl Ethyl-6-amino Ethyl-2,2-dimethyl-1,3-dioxane-4-acetate

26. (4r-cis)-1,1-dimethylethyl 6-(2-aminoethyl) -2,2-dimethyl-1,3-dioxane-4-acetate

27. (4r-cis)-1,1-dimethylethyl 6-(2-aminoethyl)- 2,2-dimethyl-1,3-dioxane-4-acetate

28. (4r-cis)-1,1-dimethylethyl 6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

29. (4r-cis)-1,1dimethylethyl 6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

30. [(4r,6r)-6-(2-amino-ethyl)-2,2-dimethyl-[1,3]dioxan-4-yl]-acetic Acid Tert-butyl Ester

31. 2-[(4r,6r)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid Tert-butyl Ester

32. T-butyl 2-((4r,6r)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-yl)acetate

33. Tert-butyl [(4r,6r)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

34. 1,3-dioxane-4-aceticacid,6-(2-aminoethyl-2-13c)-2,2-dimethyl-,1,1-dimethylethyl Ester,(4r-cis)-(9ci)

35. 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3,3-dimethyl-butanoate;(4r,6r)-tert-butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₇NO₄
Molecular Weight	273.37 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	273.19400834 g/mol
Monoisotopic Mass	273.19400834 g/mol
Topological Polar Surface Area	70.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	309
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