(3R,4S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

• ChemBase ID: 207217
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: N1(C([C@H]([C@H](C1C)O)O)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C1[C@@H](O)[C@H](C(N1C)C)O
• InChI: InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8?,12?,13-,14+/m0/s1
• InChIKey: WCNPJVPXLWJQIR-NSBNOBFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
• IUPAC Traditional name: (3R,4S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

Database IDs

• PubChem SID: 164263127
• PubChem CID: 51052088

CALCULATED PROPERTIES

• Acid pKa: 13.209459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6020606
• LogD (pH = 7.4): 0.120984316
• Log P: 0.64344734
• Molar Refractivity: 71.5721 cm^3
• Polarizability: 28.458965 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds