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Also known as: 179324-87-9, (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate, (r)-boroleucine-(1s,2s,3r,5s)-(+)-pinanediol ester trifluoroacetate, (r)-boroleu-(+)-pinanediol-cf3cooh, (alphar)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate trifluoroacetic acid salt, (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
Molecular Formula
C17H29BF3NO4
Molecular Weight
379.2  g/mol
InChI Key
SRFQKJZNJYTMNI-CDVUYJLHSA-N

CAS 179324-87-9
1 2D Structure

CAS 179324-87-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
2.1.2 InChI
InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10-,11-,12+,13-,15-;/m0./s1
2.1.3 InChI Key
SRFQKJZNJYTMNI-CDVUYJLHSA-N
2.1.4 Canonical SMILES
B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)N.C(=O)(C(F)(F)F)O
2.1.5 Isomeric SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)N.C(=O)(C(F)(F)F)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 179324-87-9

2. (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate

3. (r)-boroleucine-(1s,2s,3r,5s)-(+)-pinanediol Ester Trifluoroacetate

4. (r)-boroleu-(+)-pinanediol-cf3cooh

5. (alphar)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt

6. (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic Acid

7. (r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine 2,2,2-trifluoroacetate

8. (1r)-(s)-pinanediol 1-ammonium Trifluoroacetate-3-methylbutane-1-boronate

9. Mfcd10566030

10. Amy4256

11. Dtxsid00658025

12. (1r)-(s)-pinanediol 1-amino-3-methylbutane-1-boronate Trifluoroacetate, 99%

13. (r)-3-methyl-1-[(3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]-1-butanamine 2,2,2-trifluoroacetate

14. Act03743

15. Akos015896703

16. Ac-2355

17. Bs-2025

18. Cs-w019140

19. (r)-boroleu-(+)-pinanediol Tfa

20. 4,6-methano-1,3,2-benzodioxaborole-2-methanamine, Hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-, (alphar,3as,4s,6s,7ar)-, 2,2,2-trifluoroacetate (1:1)

21. (r)-boroleu-(+)-pinanedioltrifluoroacetate

22. 324p879

23. A846442

24. Q-102518

25. (?r)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt

26. (1r)-(s)-pinanediol-1-amino-3-methylbutane-1-boronate, Trifluoroacetate

27. (r)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetate

28. (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]butan-1-amine; Trifluoroacetic Acid

29. (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluor Oacetate

30. Trifluoroacetic Acid--(1r)-3-methyl-1-[(3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-2h-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-amine (1/1)

2.3 Create Date
2009-11-02
3 Chemical and Physical Properties
Molecular Weight 379.2 g/mol
Molecular Formula C17H29BF3NO4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass379.2141731 g/mol
Monoisotopic Mass379.2141731 g/mol
Topological Polar Surface Area81.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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(S)-3-phenyl-2-(pyrazine-2- carboxamido)propanoic ...

CAS Number : 179324-87-9

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About the Company : Prajna is an innovation driven pharmaceutical company. We dedicated to Research, Process development and Manufacturing APIs and Advanced Intermediates for Active Pharmaceutical Ingredie...

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(1R)-(S)-pinanediol-1-Ammonium Trifluoroacetate-3-...

CAS Number : 179324-87-9

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About the Company : We are one of the well-known manufacturers of key APIs & intermediates in China, with 20 years of experience & presence in 20+ countries. At Boyuan, we are committed to providing high-q...

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(aR,3aS,4S,6S,7aR)-Hexahydro-3a,8,8-trimethyl-alph...

CAS Number : 179324-87-9

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About the Company : Shanghai fine pharma founded in 2014, is a professional enterprise with chemical reagents and fine chemical products development, development and trade. The company has a sound research...

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Wavelength Pharmaceuticals

Gabon
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(aR,3aS,4S,6S,7aR)-Hexahydro-3a,8,8 trimethyl-alph...

CAS Number : 179324-87-9

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About the Company : Alchem Phytochemicals APIs for Pharmaceuticals, Cosmetics and Nutraceuticals// FDA inspected// EU GMP certified...

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