tert-butyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

• ChemBase ID: 812225
• Molecular Formular: C15H25NO5
• Molecular Mass: 299.3627
• Monoisotopic Mass: 299.17327291
• SMILES: C1CCN(CC1C(=O)CC(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25NO5/c1-5-20-13(18)9-12(17)11-7-6-8-16(10-11)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3
• InChIKey: CDKCUTDILXXPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(3-ETHOXY-3-OXOPROPANOYL)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 877173-80-3

CALCULATED PROPERTIES

• Acid pKa: 10.207388
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0438802
• LogD (pH = 7.4): 2.0432134
• Log P: 2.0438886
• Molar Refractivity: 77.3293 cm^3
• Polarizability: 30.437336 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%