3-ethyl 1-methyl piperidine-1,3-dicarboxylate

• ChemBase ID: 117745
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(C(=O)OC)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)OC
• InChI: InChI=1S/C10H17NO4/c1-3-15-9(12)8-5-4-6-11(7-8)10(13)14-2/h8H,3-7H2,1-2H3
• InChIKey: NSQADOWEGPBCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 1-methyl piperidine-1,3-dicarboxylate
• IUPAC Traditional name: 3-ethyl 1-methyl piperidine-1,3-dicarboxylate
• Synonyms: 3-ethyl 1-methyl piperidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD12144742
• PubChem SID: 162089471
• PubChem CID: 43409139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76807505
• LogD (pH = 7.4): 0.76807505
• Log P: 0.76807505
• Molar Refractivity: 53.6285 cm^3
• Polarizability: 21.170666 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.613

Product Information

• Purity: 95+%