methyl 2-(1,3-dioxoisoindolin-2-yloxy)propanoate

ID: ALA2272244

Cas Number: 131042-52-9

PubChem CID: 4553153

Max Phase: Preclinical

Molecular Formula: C12H11NO5

Molecular Weight: 249.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C(C)ON1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C12H11NO5/c1-7(12(16)17-2)18-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3

Standard InChI Key:  OJPDWUYTGIKAMD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.0964  -15.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953  -16.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033  -16.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015  -14.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102  -15.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104  -16.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934  -16.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785  -15.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930  -15.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452  -14.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461  -17.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887  -15.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939  -15.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041  -15.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093  -15.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091  -14.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043  -16.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889  -16.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 13 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272244

   Methyl 2-(phthalimidooxy)propionate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 249.22

Molecular Weight (Monoisotopic): 249.0637

AlogP: 0.78

#Rotatable Bonds: 3

Polar Surface Area: 72.91

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -0.19

References

1. Takekida Y, Okazaki M, Shuto Y..  (1999)  Effect of Optically Active Ethyl 2-Phthalimidooxypropionate on the Growth of Cress, Lepidium sativum.,  63  (10): [PMID:26300175] [10.1271/bbb.63.1831]

Source

Source(1):

• Scientific Literature