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Also known as: 98760-08-8, (2r,3s)-1,2-epoxy-3-(boc-amino)-4-phenylbutane, Tert-butyl ((s)-1-((r)-oxiran-2-yl)-2-phenylethyl)carbamate, (2r,3s)-3-(t-boc)amino-1,2-epoxy-4-phenylbutane, (2s,3s)-1,2-epoxy-3-(boc-amino)-4-phenylbutane, Tert-butyl n-[(1s)-1-[(2r)-oxiran-2-yl]-2-phenylethyl]carbamate

Molecular Formula

C₁₅H₂₁NO₃

Molecular Weight

263.33 g/mol

InChI Key

NVPOUMXZERMIJK-STQMWFEESA-N

1 2D Structure

CAS 98760-08-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate

2.1.2 InChI

InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13-/m0/s1

2.1.3 InChI Key

NVPOUMXZERMIJK-STQMWFEESA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C2CO2

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]2CO2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 98760-08-8

2. (2r,3s)-1,2-epoxy-3-(boc-amino)-4-phenylbutane

3. Tert-butyl ((s)-1-((r)-oxiran-2-yl)-2-phenylethyl)carbamate

4. (2r,3s)-3-(t-boc)amino-1,2-epoxy-4-phenylbutane

5. (2s,3s)-1,2-epoxy-3-(boc-amino)-4-phenylbutane

6. Tert-butyl N-[(1s)-1-[(2r)-oxiran-2-yl]-2-phenylethyl]carbamate

7. (2r,3s)-3-(tert-boc)amino-1,2-epoxy-4-phenylbutane

8. (2r,3s)-3-(n-boc-amino)-1-oxirane-4-phenylbutane

9. Threo-n-boc-l-phenylalanine Epoxide

10. Mfcd00671705

11. Schembl639229

12. Dtxsid00431092

13. Act06761

14. Amy33463

15. Cs-b0126

16. Tert-butyl {(1s)-1-[(2r)-oxiran-2-yl]-2-phenylethyl}carbamate

17. Zinc2579350

18. Ac-132

19. Ac-206

20. Ac7588

21. Akos015908505

22. As-15475

23. En300-93022

24. (2r,3s)-3-boc-amino-1,2-epoxy-4-phenylbutane

25. 2(r)-[1(s)-(boc-amino)-2-phenylethyl]-oxirane

26. 760t088

27. Q-102797

28. (2s, 3r)-1, 2-epoxy-3-(boc-amino)-4-phenylbutane

29. T-butyl[(s)-1-((r)-oxiran-2-yl)-2-phenylethyl]carbamate

30. (2r, 3s)-3-tert-butoxycarbonylamino-1,2-epoxy-4-phenylbutane

31. (2r,3s)-3-(t-butoxycarbonyl)amino-1,2-epoxy-4-phenylbutane

32. N-tert-butoxycarbonyl-3(s)-amino-1,2(r)-epoxy-4-phenylbutane

33. Tert-butyl (1s)-1-[(2r)-oxiran-2-yl]-2-phenylethylcarbamate

34. Tert-butyl (s)-1-((r)-oxiran-2-yl)-2-phenylethylcarbamate

35. Tert-butyl(1s)-1-[(2r)-oxiran-2-y1]-2-phenylethylcarbamate

36. Tert-butyl(1s)-1-[(2r)-oxiran-2-yl]-2-phenylethylcarbamate

37. [(alphas,2r)-alpha-benzylglycidyl]carbamic Acid Tert-butyl Ester

38. N-(tert-butoxycarbonyl)-2(s)-amino-1-phenyl-3(r)-3,4-epoxybutane

39. Tert-butyl N-{(1s)-1-[(2r)oxiran-2-yl]-2-phenylethyl}carbamate

40. Tert-butyl[s-(r*,r*)]-(-)-(1-oxiranyl-2-phenylethyl)carbamate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₃
Molecular Weight	263.33 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	263.15214353 g/mol
Monoisotopic Mass	263.15214353 g/mol
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	305
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