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

• ChemBase ID: 58585
• Molecular Formular: C16H29NO4
• Molecular Mass: 299.40576
• Monoisotopic Mass: 299.20965841
• SMILES: C1CN(CCC1(CCC)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCC)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29NO4/c1-6-8-16(13(18)20-7-2)9-11-17(12-10-16)14(19)21-15(3,4)5/h6-12H2,1-5H3
• InChIKey: GRGKMLUUYYXLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146527
• PubChem SID: 162063348
• PubChem CID: 46318390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1112788
• LogD (pH = 7.4): 3.1112788
• Log P: 3.1112788
• Molar Refractivity: 81.2911 cm^3
• Polarizability: 32.15649 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false