1-tert-butyl 3-ethyl 3-cyclopropylpiperidine-1,3-dicarboxylate

• ChemBase ID: 162559
• Molecular Formular: C16H27NO4
• Molecular Mass: 297.38988
• Monoisotopic Mass: 297.19400835
• SMILES: C1CN(CC(C1)(C(=O)OCC)C1CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C16H27NO4/c1-5-20-13(18)16(12-7-8-12)9-6-10-17(11-16)14(19)21-15(2,3)4/h12H,5-11H2,1-4H3
• InChIKey: XYHJMQCWFBBFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl 3-cyclopropylpiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl 3-cyclopropylpiperidine-1,3-dicarboxylate
• Synonyms: Ethyl N-Boc-3-cyclopropylpiperidine-4-carboxylate; N-Boc-3-cyclopropylpiperidine-4-carboxylic Acid Ethyl Ester

Database IDs

• PubChem SID: 162256694
• PubChem CID: 71314158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.645911
• LogD (pH = 7.4): 2.645911
• Log P: 2.645911
• Molar Refractivity: 79.2825 cm^3
• Polarizability: 31.437164 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B646225

A 1,4-substituted piperidine derivative.