3D structure for 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine (DB03968)

444570
  -OEChem-10051720253D

22 22  0     0  0  0  0  0  0999 V2000
    2.5249    0.2536   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    0.6762    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.1151   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -1.4852    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -1.5554   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -0.1128    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.2048   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    0.4162    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    2.1272    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -2.3229    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -1.5326    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.9319   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -2.1646    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.7788   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.5742   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.8769   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    0.5402    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.3929    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -0.2687    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    2.4636   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    2.4983   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    2.5173    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YARDEGUIPATLSG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C(=O)CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3

> <INCHI_KEY>
YARDEGUIPATLSG-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.02406237256757e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
14.342022477042914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,5-trimethylpyrrolidin-2-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.341218460333333

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3953352946309459

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
36.211600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine (DB03968)

Structure for 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine (DB03968)