butyl 2-pyrrolidone-5-carboxylate

ID: ALA2270703

Cas Number: 61450-21-3

PubChem CID: 4460732

Max Phase: Preclinical

Molecular Formula: C9H15NO3

Molecular Weight: 185.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)C1CCC(=O)N1

Standard InChI:  InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)

Standard InChI Key:  QBBAJUQOYIURHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.6096   -5.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   -5.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -4.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -5.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -3.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -4.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -3.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -2.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270703

   Butyl 5-oxopyrrolidine-2-carboxylate

Molecule Features

Natural Product: Yes

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: 185.22

Molecular Weight (Monoisotopic): 185.1052

AlogP: 0.61

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.32

CX Basic pKa: ┄

CX LogP: 0.58

CX LogD: 0.58

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.52

Np Likeness Score: 0.12

References

1. Park MR, Kim YC, Lee S, Kim IS..  (2009)  Identification of an ISR-related metabolite produced by rhizobacterium Klebsiella oxytoca C1036 active against soft-rot disease pathogen in tobacco.,  65  (10): [PMID:19504536] [10.1002/ps.1800]

Source

Source(1):

• Scientific Literature