3-[(Benzyloxy)methyl]-1-cyanopyrrolidine

Inhibitor information

CovInDB Inhibitor
CI000305
Name
3-[(Benzyloxy)methyl]-1-cyanopyrrolidine
Molecular Formula
C13H16N2O
Molecular Weight
216.28 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-(benzyloxymethyl)pyrrolidine-1-carbonitrile
InChI
InChI=1S/C13H16N2O/c14-11-15-7-6-13(8-15)10-16-9-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChI Key
JOXOPPDPWDHDAQ-UHFFFAOYSA-N
Canonical SMILES
N#CN1CCC(COCc2ccccc2)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

216.28 g/mol

Computed by RDKit

logP

2.08

Computed by ALOGPS

logS

-2.58

Computed by ALOGPS

Heavy Atom Count

16

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

36.26 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.