ethyl 3-(1,3-dioxoisoindolin-2-yl)-2-methylpropanoate

ID: ALA2272243

PubChem CID: 22966467

Max Phase: Preclinical

Molecular Formula: C14H15NO4

Molecular Weight: 261.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C)CN1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C14H15NO4/c1-3-19-14(18)9(2)8-15-12(16)10-6-4-5-7-11(10)13(15)17/h4-7,9H,3,8H2,1-2H3

Standard InChI Key:  VWLSTGPXRJTRBY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   17.3825  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3813  -11.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0894  -12.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0876  -10.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7962  -11.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7965  -11.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5794  -12.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0646  -11.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790  -10.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8313  -10.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8322  -13.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7748  -11.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4800  -11.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1902  -11.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4750  -12.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8954  -11.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6056  -11.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1952  -10.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3107  -11.6053    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
 13 15  1  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272243

   Ethyl 3-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate

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: 261.28

Molecular Weight (Monoisotopic): 261.1001

AlogP: 1.48

#Rotatable Bonds: 4

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.51

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