Mrv1652306031608222D          

 15 15  0  0  0  0            999 V2000
    2.0995   -2.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  3  0  0  0  0
 12  5  1  0  0  0  0
 12  6  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  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044566

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)OC(=O)N1CC(C#N)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3

> <INCHI_KEY>
RKUQLKRPWWYRIG-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O3

> <MOLECULAR_WEIGHT>
210.233

> <EXACT_MASS>
210.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.255090101579377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.6288929210000003

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.30494913642706

> <JCHEM_PKA_STRONGEST_BASIC>
-8.02485233164274

> <JCHEM_POLAR_SURFACE_AREA>
70.4

> <JCHEM_REFRACTIVITY>
52.7355

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
tert-butyl 3-Cyano-4-oxo-pyrrolidine-1-carboxylate

> <CAS>
175463-32-8

$$$$