3D structure for 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One (DB01884)

447256
  -OEChem-10051719443D

30 30  0     1  0  0  0  0  0999 V2000
    0.2852   -2.0003   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.2075    0.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.9344    1.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.8705   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    1.1587    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    0.0392   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.4217   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.0094    0.6703 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0873   -0.8400    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.7659   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.6555    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.1790   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -1.8831   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.9319   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.8735    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    1.1849    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -0.2022    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -0.0440   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    1.7864   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    2.1574    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.6991    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    1.4305   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    2.2761   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    2.3259    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    1.0649    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    0.3888   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.7067   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.9201   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -1.3696    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.4267    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(C(C)C)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1

> <INCHI_KEY>
IHBAVXVTGLANPI-QMMMGPOBSA-N

> <FORMULA>
C9H18N2O

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9698301978193709

> <JCHEM_AVERAGE_POLARIZABILITY>
19.771404805090327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.3549908909999999

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.507123239286798

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
48.649499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One (DB01884)

Structure for 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One (DB01884)