tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate

• ChemBase ID: 51381
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C(=O)(N1CCC(=CC(=O)OCC)CC1)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C=C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: NJORMFNJZLXLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate; tert-Butyl 4-(2-ethoxy-2-oxoethylidene)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 135716-08-4
• MDL Number: MFCD12912655
• PubChem SID: 162056144
• PubChem CID: 10333298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0422277
• LogD (pH = 7.4): 2.0422277
• Log P: 2.0422277
• Molar Refractivity: 72.9899 cm^3
• Polarizability: 28.240965 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 89 °C; 88-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%