(2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol

• ChemBase ID: 3090
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: OC[C@@H]1NC[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1NC[C@@H]([C@H]1O)O
• InChI: InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
• InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
• IUPAC Traditional name: (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
• Synonyms: 2-Hydroxymethyl-Pyrrolidine-3,4-Diol

Database IDs

• PubChem SID: 46504688; 160966534
• PubChem CID: 127716

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318701
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.4040813
• LogD (pH = 7.4): -4.199812
• Log P: -2.2554083
• Molar Refractivity: 30.6119 cm^3
• Polarizability: 12.682326 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.83
• LOG S: 0.69
• Solubility (Water): 6.59e+02 g/l

DETAILS

DrugBank - DB03411

Drug information: experimental