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

• ChemBase ID: 70020
• Molecular Formular: C12H21NO8
• Molecular Mass: 307.29704
• Monoisotopic Mass: 307.12671664
• SMILES: N1C[C@H](CCC1)C(=O)OCC.C(=O)([C@@H](O)[C@H](O)C(=O)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-/m00/s1
• InChIKey: HHPGQKZOPPDLNH-ZZQRGORHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxybutanedioic acid ethyl (3S)-piperidine-3-carboxylate
• IUPAC Traditional name: D-tartaric acid ethyl (3S)-piperidine-3-carboxylate; (-)-D-tartaric acid ethyl (3S)-piperidine-3-carboxylate
• Synonyms: Ethyl (S)-3-piperidinecarboxylate D-tartrate

Database IDs

• CAS Number: 83602-38-4
• MDL Number: MFCD03093639
• PubChem SID: 162035745
• PubChem CID: 14183617

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%