Mrv1652306031609282D          

 13 13  0  0  0  0            999 V2000
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
CHEM045582

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)OC(=O)N1CC[NH2+]CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1

> <INCHI_KEY>
CWXPZXBSDSIRCS-UHFFFAOYSA-O

> <FORMULA>
C9H19N2O2

> <MOLECULAR_WEIGHT>
187.262

> <EXACT_MASS>
187.14410428

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.06534701839054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(tert-butoxy)carbonyl]piperazin-1-ium

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
0.554386228666666

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.814941260360055

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
61.858799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(tert-butoxycarbonyl)piperazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <NAME>
tert-butyl piperazine-1-carboxylate

> <CAS>
57260-71-6

$$$$