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

ID: ALA2272239

PubChem CID: 76312568

Max Phase: Preclinical

Molecular Formula: C14H15NO5

Molecular Weight: 277.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)C(C)ON1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C14H15NO5/c1-8(2)19-14(18)9(3)20-15-12(16)10-6-4-5-7-11(10)13(15)17/h4-9H,1-3H3

Standard InChI Key:  QCPAPSIXBWRXHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   16.4415  -15.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4403  -16.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484  -16.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466  -14.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8552  -15.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8554  -16.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6384  -16.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236  -15.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380  -14.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8903  -14.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912  -17.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8338  -15.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5390  -15.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2492  -15.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9551  -15.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2542  -14.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6547  -15.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5339  -16.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6388  -14.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3702  -15.6364    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
 17 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272239

   Propan-2-yl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate

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: 277.28

Molecular Weight (Monoisotopic): 277.0950

AlogP: 1.55

#Rotatable Bonds: 4

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: 2.03

CX LogD: 2.03

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.29

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