3-(dimethylamino) butyl pyrrolidine-1-carboxylate

ID: ALA486573

Chembl Id: CHEMBL486573

PubChem CID: 44589437

Max Phase: Preclinical

Molecular Formula: C11H22N2O2

Molecular Weight: 214.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CCOC(=O)N1CCCC1)N(C)C

Standard InChI:  InChI=1S/C11H22N2O2/c1-10(12(2)3)6-9-15-11(14)13-7-4-5-8-13/h10H,4-9H2,1-3H3

Standard InChI Key:  SZRTUTRKBGEAFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA486573

   3-(Dimethylamino) butyl pyrrolidine-1-carboxylate

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: 214.31

Molecular Weight (Monoisotopic): 214.1681

AlogP: 1.56

#Rotatable Bonds: 4

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.44

CX LogP: 0.94

CX LogD: -1.09

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -0.90

References

1. Hansen CP, Jensen AA, Christensen JK, Balle T, Liljefors T, Frølund B..  (2008)  Novel acetylcholine and carbamoylcholine analogues: development of a functionally selective alpha4beta2 nicotinic acetylcholine receptor agonist.,  51  (23): [PMID:18989912] [10.1021/jm701625v]

2. de la Fuente Revenga M, Balle T, Jensen AA, Frølund B..  (2015)  Conformationally restrained carbamoylcholine homologues. Synthesis, pharmacology at neuronal nicotinic acetylcholine receptors and biostructural considerations.,  102  [PMID:26298493] [10.1016/j.ejmech.2015.07.029]

Source

Source(1):

• Scientific Literature