1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5′-Di(Hydroxymethyl)Pyrrolidin-2-One

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Phenylpyrrolidines

Organic compounds

Organoheterocyclic compounds

Pyrrolidines

Phenylpyrrolidines

Calculated Property

kind Value Source
logP 1.64 ALOGPS
logS -2.4 ALOGPS
Water Solubility 1.47e+00 g/l ALOGPS
logP 0.52 ChemAxon
IUPAC Name 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid ChemAxon
Traditional IUPAC Name 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid ChemAxon
Molecular Weight 350.4094 ChemAxon
Monoisotopic Weight 350.184171952 ChemAxon
SMILES CCC(CC)NC1=CC(=CC=C1N1C(=O)CCC1(CO)CO)C(O)=O ChemAxon
Molecular Formula C18H26N2O5 ChemAxon
InChI InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25) ChemAxon
InChIKey InChIKey=BNIJJJRESBVRNB-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 110.1 ChemAxon
Refractivity 94.74 ChemAxon
Polarizability 36.89 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 4.94 ChemAxon
pKa (strongest basic) 3.75 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Neuraminidase : in Influenza B virus (strain B/Lee/1940)