bis(3S)-3-(ethoxycarbonyl)piperidin-1-yl 2,3-dihydroxybutanedioate

• ChemBase ID: 797397
• Molecular Formular: C20H32N2O10
• Molecular Mass: 460.47548
• Monoisotopic Mass: 460.20569523
• SMILES: O(C(=O)C(O)C(O)C(=O)ON1CCC[C@@H](C1)C(=O)OCC)N1CCC[C@@H](C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1CCCN(C1)OC(=O)C(C(C(=O)ON1CCC[C@@H](C1)C(=O)OCC)O)O
• InChI: InChI=1S/C20H32N2O10/c1-3-29-17(25)13-7-5-9-21(11-13)31-19(27)15(23)16(24)20(28)32-22-10-6-8-14(12-22)18(26)30-4-2/h13-16,23-24H,3-12H2,1-2H3/t13-,14-,15?,16?/m0/s1
• InChIKey: CGKYEWDOAOGANP-FXQLRMTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3S)-3-(ethoxycarbonyl)piperidin-1-yl 2,3-dihydroxybutanedioate
• IUPAC Traditional name: bis(3S)-3-(ethoxycarbonyl)piperidin-1-yl 2,3-dihydroxybutanedioate
• Synonyms: Ethyl (S)-3-Piperidinecarboxylate D-Tartrate

Database IDs

• CAS Number: 83602-38-4

CALCULATED PROPERTIES

• Acid pKa: 11.129427
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7823746
• LogD (pH = 7.4): -0.78241616
• Log P: -0.78233474
• Molar Refractivity: 107.6362 cm^3
• Polarizability: 43.727676 Å^3
• Polar Surface Area: 152.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%