NP-MRD: Showing NP-Card for 3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one (NP0206874)

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Record Information

Version

2.0

Created at

2022-09-05 03:16:51 UTC

Updated at

2022-09-05 03:16:51 UTC

NP-MRD ID

NP0206874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one

Description

3-(2-{[(4,5-Dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)-1H-pyrrol-1-yl)-4,5-dimethyloxolan-2-one belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. 3-(2-{[(4,5-Dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)-1H-pyrrol-1-yl)-4,5-dimethyloxolan-2-one is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514242D          

 25 27  0  0  0  0            999 V2000
    4.4805    1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -3.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -2.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.7970    1.1492    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.5153    0.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6083   -0.8803   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.3705   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -2.5534   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -0.2499   -1.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5404   -0.1551   -0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    0.0689   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -1.0196    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -2.3233    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -3.0732    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -2.2586    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -2.6882    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -3.7873    1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.0084    0.9222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.0283    1.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7969   -0.4004    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -1.4096   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    0.7164    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    1.8965    0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3218    2.8040   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    1.2994    0.3241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5505    1.0961   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    0.9236   -1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6685    0.9923   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    2.0388   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    1.4789    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    0.4440   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.7532    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.3560   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    1.0341   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -2.6333    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -4.1253    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -1.8442    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -3.0571    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -3.6701    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.2068    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.3669    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    3.2095   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    2.3275   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    3.7026    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    2.0647    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8417   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336    1.0731   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    0.0908   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.8582   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    2.0248   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    0.3282   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.5300   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
  6 24  1  0
 24 25  1  0
 24  2  1  0
 15  9  1  0
 17 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  6 30  1  6
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  1
 22 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
 20 38  1  1
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 46  1  1
 25 47  1  0
 25 48  1  0
 25 49  1  0
M  END


  Mrv0541 04121514242D          

 25 27  0  0  0  0            999 V2000
    4.4805    1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -3.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -2.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(=O)C(N=CC2=CC=C(CO)N2C2C(C)C(C)OC2=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3

> <INCHI_KEY>
RYQKWJPWKLPCHJ-UHFFFAOYSA-N

> <FORMULA>
C18H24N2O5

> <MOLECULAR_WEIGHT>
348.399

> <EXACT_MASS>
348.168521881

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59483738434614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)-1H-pyrrol-1-yl)-4,5-dimethyloxolan-2-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.5386324613333329

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680653692003627

> <JCHEM_PKA_STRONGEST_BASIC>
2.9260990544820324

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
90.48339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       8.364   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.364   0.848   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.609  -0.058   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.134  -1.522   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.039  -2.768   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.594  -1.522   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.688  -2.768   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.157  -2.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.252  -3.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.728  -5.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.482  -6.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.236  -5.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.771  -5.794   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.451  -7.300   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.712  -3.853   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.806  -2.607   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.266  -2.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.639  -3.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.209  -1.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.674  -0.667   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.036  -0.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.282  -1.142   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.747  -0.667   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.118  -0.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.653   0.418   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    9   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24    6    2   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄N₂O₅

Average Mass

348.3990 Da

Monoisotopic Mass

348.16852 Da

IUPAC Name

3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)-1H-pyrrol-1-yl)-4,5-dimethyloxolan-2-one

Traditional Name

3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(=O)C(N=CC2=CC=C(CO)N2C2C(C)C(C)OC2=O)C1C

InChI Identifier

InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3

InChI Key

RYQKWJPWKLPCHJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Substituted pyrrole
Oxolane
Pyrrole
Heteroaromatic compound
Carboxylic acid ester
Shiff base
Lactone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Aldimine
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organonitrogen compound
Primary alcohol
Imine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.93	ALOGPS
logP	1.54	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	2.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.48 m³·mol⁻¹	ChemAxon
Polarizability	36.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3553646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one (NP0206874)

MOL for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

3D MOL for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

3D SDF for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

3D-SDF for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

PDB for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

3D PDB for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

SMILES for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

INCHI for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

Structure for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)

3D Structure for NP0206874 (3-(2-{[(4,5-dimethyl-2-oxooxolan-3-yl)imino]methyl}-5-(hydroxymethyl)pyrrol-1-yl)-4,5-dimethyloxolan-2-one)