Mrv1652306031608372D          

 22 22  0  0  1  0            999 V2000
   -1.4084   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0584    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    1.1270    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  0  0  0  0
 10  8  1  6  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 12 17  1  1  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
  8 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044839

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]1([H])C(O)=N[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10+,12-/m1/s1

> <INCHI_KEY>
GWHDKFODLYVMQG-UBHAPETDSA-N

> <FORMULA>
C13H25NO4Si

> <MOLECULAR_WEIGHT>
287.431

> <EXACT_MASS>
287.155284824

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.016032041479917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-hydroxy-2,3-dihydroazet-2-yl acetate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.7011999999999983

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.631273136153013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.290650849932908

> <JCHEM_PKA_STRONGEST_BASIC>
-0.531365535517056

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
68.8221

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-hydroxy-2,3-dihydroazet-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate

> <CAS>
1375064-70-2

$$$$