(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 - CAS 179324-87-9
Catalog: |
BB013564 |
Product Name: |
(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 |
CAS: |
179324-87-9 |
Synonyms: |
(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]-1-butanamine;2,2,2-trifluoroacetic acid; (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;2,2,2-trifluoroacetic acid |
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 |
Description: | Bortezomib intermediate. A boronic acid dipeptide derivative as proteasome inhibitors. |
Molecular Weight: | 379.22 |
Molecular Formula: | C17H29F3NO4B |
Canonical SMILES: | B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)N.C(=O)(C(F)(F)F)O |
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 |
InChI Key: | SRFQKJZNJYTMNI-CDVUYJLHSA-N |
LogP: | 4.38080 |
Publication Number | Title | Priority Date |
KR-101691353-B1 | Manufacturing method for Bortezomib and new intermediate thereof | 20131209 |
KR-20150066724-A | Manufacturing method for Bortezomib and new intermediate thereof | 20131209 |
AU-2013316838-A1 | Process for preparing of Bortezomib | 20120911 |
JP-2015532915-A | Method for producing bortezomib | 20120911 |
MX-2015003175-A | BORTEZOMIB PREPARATION PROCESS. | 20120911 |
Complexity: | 457 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 5 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 379.2141731 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 379.2141731 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 81.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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