2,4-dimethyl piperidine-2,4-dicarboxylate

• ChemBase ID: 236254
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C(=O)(C1CC(C(=O)OC)CCN1)OC
• Canonical SMILES: COC(=O)C1CCNC(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
• InChIKey: GDJHLIFSMMYQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl piperidine-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl piperidine-2,4-dicarboxylate
• Synonyms: 2,4-dimethyl piperidine-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD22196551
• PubChem SID: 164292164
• PubChem CID: 13413091

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

Physical Property

• Hydrophobicity(logP): -0.317

Product Information

• Purity: 95%