(2R,3S,4S)-2-[(4-methoxyphenyl)methyl]pyrrolidine-3,4-diol

• ChemBase ID: 132215
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: COc1ccc(cc1)C[C@@H]1[C@@H]([C@H](CN1)O)O
• Canonical SMILES: COc1ccc(cc1)C[C@H]1NC[C@@H]([C@H]1O)O
• InChI: InChI=1S/C12H17NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+/m1/s1
• InChIKey: UMWAPBCLJQSOJX-WOPDTQHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S)-2-[(4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
• IUPAC Traditional name: (2R,3S,4S)-2-[(4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
• Synonyms: Deacetylanisomycin from Streptomyces griseolus

Database IDs

• CAS Number: 27958-06-1
• MDL Number: MFCD00057885
• PubChem SID: 162226492
• PubChem CID: 11790817

CALCULATED PROPERTIES

• Acid pKa: 13.36941
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.906549
• LogD (pH = 7.4): -1.9654101
• Log P: 0.29015684
• Molar Refractivity: 60.1504 cm^3
• Polarizability: 24.015781 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter