1-benzyl 2-[(3S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 199049
• Molecular Formular: C19H25NO9
• Molecular Mass: 411.4031
• Monoisotopic Mass: 411.15293139
• SMILES: N1(C(=O)OCc2ccccc2)[C@H](C(=O)OCC2O[C@@H](C(C([C@@H]2O)O)O)O)CCC1
• Canonical SMILES: O[C@H]1OC(COC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)[C@H](C(C1O)O)O
• InChI: InChI=1S/C19H25NO9/c21-14-13(29-18(25)16(23)15(14)22)10-27-17(24)12-7-4-8-20(12)19(26)28-9-11-5-2-1-3-6-11/h1-3,5-6,12-16,18,21-23,25H,4,7-10H2/t12-,13?,14+,15?,16?,18-/m0/s1
• InChIKey: XWRDYAXBPAPLJE-WSIKHOETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-[(3S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-[(3S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164254959
• PubChem CID: 16399317

CALCULATED PROPERTIES

• Acid pKa: 11.2982855
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.41150367
• LogD (pH = 7.4): -0.4115578
• Log P: -0.411503
• Molar Refractivity: 96.2976 cm^3
• Polarizability: 38.870033 Å^3
• Polar Surface Area: 145.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Conform. .
• Classification: Derivatives & analogs of Natural Compounds