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

• ChemBase ID: 293024
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: COC(=O)C=C1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C=C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)9-11(15)17-4/h9H,5-8H2,1-4H3
• InChIKey: OHLLSFRHFHSUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate

Database IDs

• CAS Number: 169206-65-9
• PubChem SID: 180678555
• PubChem CID: 10377658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6854198
• LogD (pH = 7.4): 1.6854198
• Log P: 1.6854198
• Molar Refractivity: 68.2413 cm^3
• Polarizability: 26.407938 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%