(2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine)

• ChemBase ID: 290090
• Molecular Formular: C48H62N4O8
• Molecular Mass: 823.02788
• Monoisotopic Mass: 822.45676496
• SMILES: C[C@H]1[C@@H](NC)CN(Cc2ccccc2)CC1.O=C(O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O.C[C@H]1[C@@H](NC)CN(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.CN[C@H]1CN(CC[C@H]1C)Cc1ccccc1.CN[C@H]1CN(CC[C@H]1C)Cc1ccccc1
• InChI: InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1
• InChIKey: WGDVABTUJQIMJG-BKIDXARTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine)
• IUPAC Traditional name: (2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine)
• Synonyms: (3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine ((2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate) (2:1)

Database IDs

• CAS Number: 477600-71-8
• PubChem SID: 180675621
• PubChem CID: 67295176

CALCULATED PROPERTIES

• Acid pKa: 2.8210018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7829022
• LogD (pH = 7.4): -1.8656341
• Log P: 4.1886425
• Molar Refractivity: 95.9398 cm^3
• Polarizability: 37.12853 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%