tert-butyl 5-chloro-3-oxo-3H-spiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate

• ChemBase ID: 293167
• Molecular Formular: C17H20ClNO4
• Molecular Mass: 337.798
• Monoisotopic Mass: 337.10808581
• SMILES: O=C(N1CCC2(CC1)OC(=O)c1c2ccc(Cl)c1)OC(C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)C(=O)OC12CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H20ClNO4/c1-16(2,3)23-15(21)19-8-6-17(7-9-19)13-5-4-11(18)10-12(13)14(20)22-17/h4-5,10H,6-9H2,1-3H3
• InChIKey: XWDPBBOKRCHLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-chloro-3-oxo-3H-spiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 5-chloro-3-oxo-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 849106-20-3
• PubChem SID: 180678698
• PubChem CID: 71464148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9827147
• LogD (pH = 7.4): 2.9827147
• Log P: 2.9827147
• Molar Refractivity: 86.4838 cm^3
• Polarizability: 33.688812 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%