1-tert-butyl 4-methyl 4-propylpiperidine-1,4-dicarboxylate

• ChemBase ID: 60579
• Molecular Formular: C15H27NO4
• Molecular Mass: 285.37918
• Monoisotopic Mass: 285.19400835
• SMILES: C1CN(CCC1(CCC)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: CCCC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C15H27NO4/c1-6-7-15(12(17)19-5)8-10-16(11-9-15)13(18)20-14(2,3)4/h6-11H2,1-5H3
• InChIKey: IMGOLPSJOGREBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl 4-propylpiperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl 4-propylpiperidine-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-methyl 4-propylpiperidine-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD19103491
• PubChem SID: 162026320
• PubChem CID: 56760821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7544708
• LogD (pH = 7.4): 2.7544708
• Log P: 2.7544708
• Molar Refractivity: 76.5425 cm^3
• Polarizability: 30.321398 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false