2,4-dimethyl (2S,4R)-piperidine-2,4-dicarboxylate

• ChemBase ID: 63681
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: COC(=O)[C@H]1NCC[C@@H](C(=O)OC)C1
• Canonical SMILES: COC(=O)[C@@H]1CCN[C@@H](C1)C(=O)OC
• InChI: InChI=1S/C9H15NO4/c1-13-8(11)6-3-4-10-7(5-6)9(12)14-2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m1/s1
• InChIKey: GDJHLIFSMMYQEN-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl (2S,4R)-piperidine-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl (2S,4R)-piperidine-2,4-dicarboxylate
• Synonyms: Dimethyl (2S,4R)-piperidine-2,4-dicarboxylate

Database IDs

• CAS Number: 98935-65-0
• MDL Number: MFCD19443945
• PubChem SID: 162029420
• PubChem CID: 49759494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6384822
• LogD (pH = 7.4): -0.14973548
• Log P: -0.13804013
• Molar Refractivity: 48.4434 cm^3
• Polarizability: 19.713743 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%