tert-butyl 6-methoxy-3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

• ChemBase ID: 65282
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)c1cc(ccc1C(=O)C2)OC
• Canonical SMILES: COc1ccc2c(c1)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=O
• InChI: InChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-9-7-19(8-10-20)12-16(21)14-6-5-13(23-4)11-15(14)19/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: ITSMIXTWNSEZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-methoxy-3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 6-methoxy-3-oxo-2H-spiro[indene-1,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 6-methoxy-3-oxo-2,3-dihydrospiro-[indene-1,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 910442-59-0
• MDL Number: MFCD08460794
• PubChem SID: 162031021
• PubChem CID: 49760979

CALCULATED PROPERTIES

• Acid pKa: 16.531034
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4091997
• LogD (pH = 7.4): 2.4091997
• Log P: 2.4091997
• Molar Refractivity: 91.4379 cm^3
• Polarizability: 35.446472 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%