ContaminantDB: Showing structure for CHEM045582: tert-butyl piperazine-1-carboxylate

6930546
  -OEChem-10101916323D

32 32  0     0  0  0  0  0  0999 V2000
    1.1882    0.5364   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -1.6896    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    0.4925    0.1653 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.1917   -0.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    1.5357    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.8866    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    1.1792   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -1.2224   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.2608    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -0.5422   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.7089   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    1.5861   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -0.3495    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752    0.7274    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.5120   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    1.5554    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    2.4941    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.5675    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -0.8882    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    1.2291   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.9028   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -2.2019   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.2778   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -0.4169   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.7134   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.7506   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    2.3005    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    2.0495   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.4572    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -1.3992    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.3153    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.2041    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6930546

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
8
9
2
7
4
10
6
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.78
14 0.45
15 0.45
2 -0.57
3 -0.91
4 -0.66
5 0.5
6 0.5
7 0.3
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
4 9 11 12 13 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0069C07200000001

> <PUBCHEM_MMFF94_ENERGY>
28.5538

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413108329457639381
10857977 72 18408884057650054345
10922523 26 18060140903543447326
11031198 65 17346884459436277652
11132069 177 18409727382899915865
12251169 10 18260537897095710778
12346645 44 18409449214968700482
12932764 1 17749104461466456092
13380535 21 18266751190107391127
13764800 53 18272654519739980705
14144814 61 18260827094275919897
14325111 11 18411419522583705332
15219456 202 18130793347591120998
15669948 3 18341606087618138807
15775835 57 18335139808295748832
16945 1 18336539413430242559
18186145 218 18412829066594593660
20510252 161 18343025523017584393
20528008 55 18410289199335301485
20653085 51 18342466923639095920
20871998 184 18201444743846544975
230 275 18272077258881493896
23402539 116 18341321297395940276
2748010 2 18121782733905899583
3248919 1 18271231772867606060
7364860 26 18197778791205752782
81228 2 17341789468276759591

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
6.48
1.59
0.94
0.45
0.21
-0.17
1.03
-0.6
0.23
0.05
-0.58
-0.12
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.387

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045582: tert-butyl piperazine-1-carboxylate

Structure for CHEM045582: tert-butyl piperazine-1-carboxylate