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

ID: ALA4476465

PubChem CID: 11021525

Max Phase: Preclinical

Molecular Formula: C13H23NO4

Molecular Weight: 257.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC1(CCC)C(=O)OCC1NC(=O)OCC

Standard InChI:  InChI=1S/C13H23NO4/c1-4-7-13(8-5-2)10(9-18-11(13)15)14-12(16)17-6-3/h10H,4-9H2,1-3H3,(H,14,16)

Standard InChI Key:  LBNYSXXSKWRBHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.1041  -12.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916  -12.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906  -12.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565  -14.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335  -13.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682  -12.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982  -13.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129  -13.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962  -12.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753  -13.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717  -12.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005  -11.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123  -11.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743  -12.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022  -11.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243  -12.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522  -10.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802  -10.1212    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
M  END

Alternative Forms

1. Parent:

   

   ALA4476465

   ethyl 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: 257.33

Molecular Weight (Monoisotopic): 257.1627

AlogP: 2.24

#Rotatable Bonds: 6

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: 2.80

CX LogD: 2.80

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: 0.42

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