CAS 247068-85-5

Chemistry

Chemistry

Also known as: 247068-85-5, (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-1-pentanone trifluoroacetate, (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid, (2s)-2-amino-4-methyl-1-((2r)-2-methyloxiranyl)-1-pentanone trifluoroacetate, (s)-2-amino-4-methyl-1-((r)-2-methyloxiran-2-yl)pentan-1-one trifluoroacetic acid, 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-, trifluoroacetate

Molecular Formula

C₁₁H₁₈F₃NO₄

Molecular Weight

285.26 g/mol

InChI Key

OWGGQBZQMQMPBI-DKXTVVGFSA-N

1 2D Structure

CAS 247068-85-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m0./s1

2.1.3 InChI Key

OWGGQBZQMQMPBI-DKXTVVGFSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)C1(CO1)C)N.C(=O)(C(F)(F)F)O

2.1.5 Isomeric SMILES

CC(C)C[C@@H](C(=O)[C@]1(CO1)C)N.C(=O)(C(F)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 247068-85-5

2. (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-1-pentanone Trifluoroacetate

3. (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-1-one;2,2,2-trifluoroacetic Acid

4. (2s)-2-amino-4-methyl-1-((2r)-2-methyloxiranyl)-1-pentanone Trifluoroacetate

5. (s)-2-amino-4-methyl-1-((r)-2-methyloxiran-2-yl)pentan-1-one Trifluoroacetic Acid

6. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-, Trifluoroacetate

7. Mfcd28100284

8. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-, Trifluoroacetate (9ci)

9. Schembl15571393

10. C11h18f3no4

11. Amy4298

12. Cs-m2435

13. Akos025396429

14. Ds-8695

15. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-,trifluoroacetate

16. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyl-2-oxiranyl]-, (2s)-, 2,2,2-trifluoroacetate (1:1)

17. Ac-28807

18. F11606

19. A855310

20. (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-1-one; Trifluoroacetic Acid

21. 1-?pentanone,2-?amino-?4-?methyl-?1-?[(2r)?-?2-?methyl-?2-?oxiranyl]?-?,(2s)?-?,2,?2,?2-?trifluoroacetate(1:1)

2.3 Create Date

2014-10-10

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₈F₃NO₄
Molecular Weight	285.26 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	92.9
Heavy Atom Count	19
Formal Charge	0
Complexity	274
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	2

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