tert-butyl 5-methyl-3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

• ChemBase ID: 65279
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)c1ccc(cc1C(=O)C2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CC12CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H25NO3/c1-13-5-6-15-14(11-13)16(21)12-19(15)7-9-20(10-8-19)17(22)23-18(2,3)4/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: GMNMSSYQHRQWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-methyl-3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 5-methyl-3-oxo-2H-spiro[indene-1,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 5-methyl-3-oxo-2,3-dihydrospiro-[indene-1,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 948033-85-0
• MDL Number: MFCD12198615
• PubChem SID: 162031018
• PubChem CID: 49760964

CALCULATED PROPERTIES

• Acid pKa: 16.62248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0802925
• LogD (pH = 7.4): 3.0802925
• Log P: 3.0802925
• Molar Refractivity: 90.0159 cm^3
• Polarizability: 34.682934 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%