2,3-dimethyl piperidine-2,3-dicarboxylate

• ChemBase ID: 241883
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C1(C(C(=O)OC)NCCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1NCCCC1C(=O)OC
• InChI: InChI=1S/C9H15NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h6-7,10H,3-5H2,1-2H3
• InChIKey: PSWDQUVZEXSBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl piperidine-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl piperidine-2,3-dicarboxylate
• Synonyms: 2,3-dimethyl piperidine-2,3-dicarboxylate

Database IDs

• MDL Number: MFCD12026413
• PubChem SID: 164297793
• PubChem CID: 15030794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30523917
• LogD (pH = 7.4): 0.011867533
• Log P: 0.017867342
• Molar Refractivity: 48.2894 cm^3
• Polarizability: 19.713743 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%