(2S,3S)-2,3-dihydroxybutanedioic acid ethyl (3R)-piperidine-3-carboxylate

• ChemBase ID: 168681
• Molecular Formular: C12H21NO8
• Molecular Mass: 307.29704
• Monoisotopic Mass: 307.12671664
• SMILES: C1CCNC[C@@H]1C(=O)OCC.[C@@H]([C@H](O)C(=O)O)(O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(=O)O)O)O.CCOC(=O)[C@@H]1CCCNC1
• InChI: InChI=1S/C8H15NO2.C4H6O6/c1-2-11-8(10)7-4-3-5-9-6-7;5-1(3(7)8)2(6)4(9)10/h7,9H,2-6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-;1-,2-/m10/s1
• InChIKey: HHPGQKZOPPDLNH-DOIQAPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxybutanedioic acid ethyl (3R)-piperidine-3-carboxylate
• IUPAC Traditional name: D-tartaric acid ethyl (3R)-piperidine-3-carboxylate
• Synonyms: (3R)-3-Piperidinecarboxylic Acid Ethyl Ester (2S,3S)-2,3-Dihydroxybutanedioate; Ethyl (R)-Nipecotate, L-Tartrate

Database IDs

• CAS Number: 167392-57-6
• PubChem SID: 162262813
• PubChem CID: 22831442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.586615
• LogD (pH = 7.4): -1.3031387
• Log P: 0.53884166
• Molar Refractivity: 42.439 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Cyrstalline Solid
• Melting Point: 152-155°C

Safety Information

• Storage Condition: Refrigerator