pyrrolidine-1-carbaldehyde

ID: ALA4745604

Cas Number: 3760-54-1

PubChem CID: 77372

Product Number: F469140, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H9NO

Molecular Weight: 99.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=CN1CCCC1

Standard InChI:  InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2

Standard InChI Key:  AGRIQBHIKABLPJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
   11.7604  -12.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4733  -11.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590  -11.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3664  -10.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7768  -11.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2253  -12.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473  -11.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745604

   1-Formylpyrrolidine

Molecule Features

Natural Product: Yes

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: 99.13

Molecular Weight (Monoisotopic): 99.0684

AlogP: 0.24

#Rotatable Bonds: 1

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.43

Np Likeness Score: -0.47

References

1. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I.  (2020)  Fragment Linking Strategies for Structure-Based Drug Design.,  63  (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242]

Source

Source(1):

• Scientific Literature