2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine

ID: ALA255811

PubChem CID: 44455605

Max Phase: Preclinical

Molecular Formula: C14H22BNO

Molecular Weight: 231.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCB1O[C@H](c2ccccc2)[C@H](C)N1C

Standard InChI:  InChI=1S/C14H22BNO/c1-4-5-11-15-16(3)12(2)14(17-15)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3/t12-,14-/m0/s1

Standard InChI Key:  FTBXGQMOYJBKCA-JSGCOSHPSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  1  0  0  0  0  0999 V2000
   16.6732    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4562    0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1469   -0.0272    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   17.7906    0.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4978    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5874    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9503    1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0102    2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3132    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5500    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2477    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1868   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9193   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3341   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
  5  7  1  6
 15 14  1  0
  2  3  1  0
  1  8  1  6
 16 17  1  0
 17 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA255811

   (4S,5R)-2-butyl-3,4-dimethyl-5-phenyl-1,3,2-oxazaborolidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 231.15

Molecular Weight (Monoisotopic): 231.1794

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References

1. Aharoni R, Bronstheyn M, Jabbour A, Zaks B, Srebnik M, Steinberg D..  (2008)  Oxazaborolidine derivatives inducing autoinducer-2 signal transduction in Vibrio harveyi.,  16  (4): [PMID:18053731] [10.1016/j.bmc.2007.11.032]

Source

Source(1):

• Scientific Literature