Mrv1652306031608272D          

 19 19  0  0  0  0            999 V2000
    3.5108    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    5.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    5.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    4.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    6.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    5.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    4.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    4.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044659

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)OC(C)OC(=O)ON1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO7/c1-6(2)10(15)17-7(3)18-11(16)19-12-8(13)4-5-9(12)14/h6-7H,4-5H2,1-3H3

> <INCHI_KEY>
NIJJEANUXNRGNK-UHFFFAOYSA-N

> <FORMULA>
C11H15NO7

> <MOLECULAR_WEIGHT>
273.241

> <EXACT_MASS>
273.084851827

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.88873936414786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethyl 2-methylpropanoate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.0997101599999999

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.633715739209592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7366504868545665

> <JCHEM_POLAR_SURFACE_AREA>
99.21000000000002

> <JCHEM_REFRACTIVITY>
59.11810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-({[(2,5-DIOXO-1-PYRROLIDINYL)OXY]CARBONYL}OXY)ETHYL 2-METHYLPROPANOATE, 1-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethyl 2-methylpropanoate

> <CAS>
860035-10-5

$$$$