Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.


Organic compounds

Organoheterocyclic compounds


Calculated Property

kind Value Source
logP -2 ALOGPS
logS 0.3 ALOGPS
Water Solubility 3.23e+02 g/l ALOGPS
logP -2.9 ChemAxon
IUPAC Name (2S,3S,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol ChemAxon
Traditional IUPAC Name (2S,3S,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol ChemAxon
Molecular Weight 163.1717 ChemAxon
Monoisotopic Weight 163.084457909 ChemAxon
SMILES OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O ChemAxon
Molecular Formula C6H13NO4 ChemAxon
InChI InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m0/s1 ChemAxon
Polar Surface Area (PSA) 92.95 ChemAxon
Refractivity 36.57 ChemAxon
Polarizability 15.9 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 13.18 ChemAxon
pKa (strongest basic) 8.88 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Xylose isomerase : in Arthrobacter sp. (strain NRRL B3728)