(3-Fluorophenyl)methyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

CovInDB Inhibitor

CI001673

Name

(3-Fluorophenyl)methyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

Molecular Formula

C₁₇H₁₉BrFN₃O₄

Molecular Weight

428.3 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(3-fluorophenyl)methyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

InChI

InChI=1S/C17H19BrFN3O4/c18-15-8-13(26-21-15)9-20-16(23)14-5-2-6-22(14)17(24)25-10-11-3-1-4-12(19)7-11/h1,3-4,7,13-14H,2,5-6,8-10H2,(H,20,23)/t13-,14-/m0/s1

InChI Key

OSQKXLKDEUJJPD-KBPBESRZSA-N

Canonical SMILES

O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cccc(F)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

428.3 g/mol

Computed by RDKit

logP

1.43

Computed by ALOGPS

logS

-3.83

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

80.23 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.