rel-(3R,5S)-piperidine-3,5-dicarboxylic acid

• ChemBase ID: 795697
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1[C@H](CNC[C@H]1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C7H11NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+
• InChIKey: YWWGOKNLNRUDAC-SYDPRGILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3R,5S)-piperidine-3,5-dicarboxylic acid
• IUPAC Traditional name: rel-(3R,5S)-piperidine-3,5-dicarboxylic acid
• Synonyms: cis-Piperidine-3,5-dicarboxylic acid

Database IDs

• CAS Number: 876367-84-9

CALCULATED PROPERTIES

• Acid pKa: 2.9349947
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.8737917
• LogD (pH = 7.4): -6.3702946
• Log P: -3.3132691
• Molar Refractivity: 39.0072 cm^3
• Polarizability: 15.608209 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%