(3R,4S)-1-benzylpyrrolidine-3,4-diol

• ChemBase ID: 244592
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1(C[C@H]([C@H](C1)O)O)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CN(C[C@@H]1O)Cc1ccccc1
• InChI: InChI=1S/C11H15NO2/c13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11+
• InChIKey: QJRIUWQPJVPYSO-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-benzylpyrrolidine-3,4-diol
• IUPAC Traditional name: (3R,4S)-1-benzylpyrrolidine-3,4-diol
• Synonyms: (3R,4S)-1-benzylpyrrolidine-3,4-diol

Database IDs

• MDL Number: MFCD07357320
• PubChem SID: 164300502
• PubChem CID: 13320307

CALCULATED PROPERTIES

• Acid pKa: 13.499369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3625472
• LogD (pH = 7.4): -0.60549647
• Log P: 0.48244774
• Molar Refractivity: 54.5567 cm^3
• Polarizability: 21.567543 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%