allyl 5-oxo-4,4-dipropyltetrahydrofuran-3-ylcarbamate

ID: ALA4462831

PubChem CID: 9881876

Max Phase: Preclinical

Molecular Formula: C14H23NO4

Molecular Weight: 269.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)NC1COC(=O)C1(CCC)CCC

Standard InChI:  InChI=1S/C14H23NO4/c1-4-7-14(8-5-2)11(10-19-12(14)16)15-13(17)18-9-6-3/h6,11H,3-5,7-10H2,1-2H3,(H,15,17)

Standard InChI Key:  LFSMEOQQQLQKKA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.2746  -11.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0621  -12.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8612  -11.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6270  -13.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3040  -12.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2387  -12.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9688  -12.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0834  -13.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7668  -11.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4458  -12.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2422  -12.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0710  -11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2828  -10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9448  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728  -10.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5948  -12.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8228  -10.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3507   -9.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7007   -8.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  5  8  2  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462831

   prop-2-enyl N-(5-oxo-4,4-dipropyloxolan-3-yl)carbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 269.34

Molecular Weight (Monoisotopic): 269.1627

AlogP: 2.41

#Rotatable Bonds: 7

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: 0.50

References

1. Husain A, Khan SA, Iram F, Iqbal MA, Asif M..  (2019)  Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore.,  171  [PMID:30909021] [10.1016/j.ejmech.2019.03.021]

Source

Source(1):

• Scientific Literature