Mrv1652306031606452D          

 16 16  0  0  0  0            999 V2000
   -0.9640   -2.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.7589    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
   -0.0997    0.6294    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
    0.9803   -0.1553    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  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  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043250

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)OC(=O)N1CC(=O)CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)

> <INCHI_KEY>
CKYGSXRXTIKGAJ-UHFFFAOYSA-N

> <FORMULA>
C10H15NO5

> <MOLECULAR_WEIGHT>
229.232

> <EXACT_MASS>
229.095022587

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.363209987033642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.5262047730000003

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.379897959198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6930506183897585

> <JCHEM_PKA_STRONGEST_BASIC>
-7.690533953143479

> <JCHEM_POLAR_SURFACE_AREA>
83.91000000000001

> <JCHEM_REFRACTIVITY>
53.294399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid

> <CAS>
84348-37-8

$$$$