ContaminantDB: Showing structure for CHEM044566: tert-butyl 3-Cyano-4-oxo-pyrrolidine-1-carboxylate

2756790
  -OEChem-10101915513D

29 29  0     1  0  0  0  0  0999 V2000
   -1.7542   -0.5139    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.0916    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    1.5244   -0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.0325   -0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    1.5699    1.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.7280   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    0.1651   -0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8308   -1.3394    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -0.1354    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.1964   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.4195   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    0.1596   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -1.3082    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    1.1017    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.9491    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    1.8025   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.5367   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.0712   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -2.1103   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -1.4940    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -0.6041   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    0.1657   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    1.1302   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -1.5535    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -2.2099    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -1.0935    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    2.0360    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    1.2563    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.9886    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2756790

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
16
11
14
22
2
15
24
20
9
4
23
18
6
19
12
13
10
21
17
3
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.45
11 0.78
15 0.36
2 -0.57
3 -0.57
4 -0.66
5 -0.56
6 0.3
7 0.26
8 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 acceptor
4 9 12 13 14 hydrophobe
5 4 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
002A10B600000001

> <PUBCHEM_MMFF94_ENERGY>
31.563

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 17703790344722804600
11031198 65 14189582939823172660
11132069 177 18187364346100463483
11543360 7 16487253309061530813
12932764 1 18272090474253303340
13296908 3 17967820422670845279
13533116 47 18341054004491236467
14144814 61 18410580565299869943
14178342 30 18261684726657826755
14252887 29 18186809092433102770
14289901 80 16988848254674275999
15375358 24 18040424491299386141
15501101 241 18335141947479326956
16945 1 18187090571746985260
17834072 14 18114451319168277373
18186145 218 18336275552167355095
19026448 5 17346596361519776215
19050596 39 18271812272152370435
200 152 18343293752663235903
20233049 118 12175634957778939018
20279233 1 17967529069311434959
20281407 28 18113344093710529437
20281475 54 18187377514417484647
204376 136 18268141149225600136
20528008 55 18410570686896214223
20645477 70 18339633439230452127
20715346 28 18188482489280571636
21501925 9 18040999591572862759
21730867 7 18408885127091590772
22169311 21 18260263040748193983
22854114 111 18343862212780142264
22854114 59 18412259571089998624
23559900 14 18040995094842571102
2748010 2 18115863001856413188
3248919 1 17967258602240971397
474 4 18057877146689074696
5104073 3 18410015403528040835
581208 293 18260550043289688494
6333272 397 18196936780252670768
7364860 26 18200876184744845750
81228 2 17242449421725505133

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
7.7
1.66
1.14
1.82
0.38
0.08
-0.15
1.95
-0.91
0.32
0.22
-0.37
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.628

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044566: tert-butyl 3-Cyano-4-oxo-pyrrolidine-1-carboxylate

Structure for CHEM044566: tert-butyl 3-Cyano-4-oxo-pyrrolidine-1-carboxylate