(3R)-3-aminooxolan-2-one

• ChemBase ID: 2352
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: N[C@@H]1CCOC1=O
• Canonical SMILES: O=C1OCC[C@H]1N
• InChI: InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1
• InChIKey: QJPWUUJVYOJNMH-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-aminooxolan-2-one
• IUPAC Traditional name: L-homoserine lactone
• Synonyms: Homoserine Lactone

Database IDs

• CAS Number: 1192-20-7
• PubChem SID: 160965803; 46507409
• PubChem CID: 7057884

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7108617
• LogD (pH = 7.4): -1.1681297
• Log P: -0.9011904
• Molar Refractivity: 23.4142 cm^3
• Polarizability: 9.7096 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.39
• LOG S: 0.84
• Solubility (Water): 6.95e+02 g/l

DETAILS

DrugBank - DB02624

• Drug Groups: experimental
• External Links: Wikipedia