Mrv1572004251602442D          

 23 24  0  0  1  0            999 V2000
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    6.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    6.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    3.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  1  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  6  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 13 19  1  1  0  0  0
 19 15  1  0  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
 22 12  1  0  0  0  0
 13 23  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM006423

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1(CCC(O)=N1)C(=O)O[C@]1([H])C[C@]([H])(C)CC[C@@]1([H])C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17)/t10-,11+,12?,13-/m1/s1

> <INCHI_KEY>
SLHPMAOXNSLXEH-ZGVCCVRISA-N

> <FORMULA>
C15H25NO3

> <MOLECULAR_WEIGHT>
267.369

> <EXACT_MASS>
267.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35182323780419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.2586786963333325

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.006456458280311

> <JCHEM_PKA_STRONGEST_BASIC>
1.714502517321849

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
72.5626

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MENTHYL PYRROLIDONECARBOXYLATE

> <CAS>
52528-10-6

> <SYNONYMS>
Menthyl pyrrolidone carboxylate

$$$$