CAS 102123-74-0

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Also known as: 102123-74-0, (s)-tert-butyl (4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate, Tert-butyl n-[(2s)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate, Uv1or154q5, Carbamic acid, n-[(1s)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, (3s)-3-(n-boc-amino)-1-chloro-4-phenyl-2-butanone

Molecular Formula

C₁₅H₂₀ClNO₃

Molecular Weight

297.78 g/mol

InChI Key

JAKDNFBATYIEIE-LBPRGKRZSA-N

FDA UNII

UV1OR154Q5

1 2D Structure

CAS 102123-74-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1

2.1.3 InChI Key

JAKDNFBATYIEIE-LBPRGKRZSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

UV1OR154Q5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 102123-74-0

2. (s)-tert-butyl (4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate

3. Tert-butyl N-[(2s)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

4. Uv1or154q5

5. Carbamic Acid, N-[(1s)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl Ester

6. (3s)-3-(n-boc-amino)-1-chloro-4-phenyl-2-butanone

7. Tert-butyl (s)-(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate

8. (3s)-(-)-3-tert-butoxycarbonylamino-1-chloro-4-phenyl-2-butanone

9. Carbamic Acid, N-((1s)-3-chloro-2-oxo-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl Ester

10. Unii-uv1or154q5

11. Schembl638877

12. Dtxsid40432942

13. Jakdnfbatyieie-lbprgkrzsa-n

14. Amy21566

15. Bcp08425

16. Cs-b0125

17. Mfcd11041198

18. Akos016842989

19. Ac-8237

20. Ds-14730

21. En300-7407696

22. A800518

23. J-501274

24. Z1505699083

25. (3s)-1-chloro-3-tert-butoxycarbonylamino-4-phenyl-2-butanone

26. (3s)-3-tert-butoxycarbonylamino -1-chloro-4-phenyl-2-butanone

27. (3s)-3-tert-butoxycarbonylamino-1 -chloro-4-phenyl-2-butanone

28. (3s)-3-tert-butoxycarbonylamino-1-chloro -4-phenyl-2-butanone

29. (3s)-3-tert-butoxycarbonylamino-1-chloro-4-phenyl-2-butanone

30. (s)-tert-butyl(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate

31. [1(s)-benzyl-2-oxo-3-chloropropyl]carbamic Acid T-butyl Ester

32. Tert-butyl [(2s)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

33. Tert-butyl N-((1s)-1-benzyl-3-chloro-2-oxopropyl)carbamate

34. N-(t-butoxycarbonyl)-(3s)-3-amino-1-chloro-4-phenyl-2-butanone

35. N-(tert-butyloxycarbonyl)-(3s)-3-amino-1-chloro-4-phenyl-2-butanone

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₀ClNO₃
Molecular Weight	297.78 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.4
Heavy Atom Count	20
Formal Charge	0
Complexity	333
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	1