Mrv1652306031608252D          

 19 19  0  0  1  0            999 V2000
   -2.6586    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.5408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0086    0.2599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4131   -1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -0.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -1.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  6  0  0  0
  8  6  1  1  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  1  0  0  0
  8 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044610

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CCC)(N1C(=O)OC(=O)[C@]1([H])C)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO5/c1-4-6-8(10(14)16-5-2)12-7(3)9(13)17-11(12)15/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1

> <INCHI_KEY>
XTLCJZYMZHGJLY-YUMQZZPRSA-N

> <FORMULA>
C11H17NO5

> <MOLECULAR_WEIGHT>
243.259

> <EXACT_MASS>
243.110672651

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.123887907548127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]pentanoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.587921065666667

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.451766776480063

> <JCHEM_PKA_STRONGEST_BASIC>
-7.075011823340149

> <JCHEM_POLAR_SURFACE_AREA>
72.91000000000001

> <JCHEM_REFRACTIVITY>
57.70810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]pentanoate

> <CAS>
488097-90-1

$$$$