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

• ChemBase ID: 66987
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1C(=O)C2(c3cc(ccc13)OC)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C18H24N2O4/c1-17(2,3)24-16(22)20-9-7-18(8-10-20)13-11-12(23-4)5-6-14(13)19-15(18)21/h5-6,11H,7-10H2,1-4H3,(H,19,21)
• InChIKey: ICAYJBMICZNBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-methoxy-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 5-methoxy-2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-carboxylate
• Synonyms: 1'-Boc-1,2-dihydro-5-methoxy-2-oxo-spiro[3H-indole-3,4'-piperidine]

Database IDs

• CAS Number: 752234-64-3
• MDL Number: MFCD10566055
• PubChem SID: 162032723
• PubChem CID: 17973626

CALCULATED PROPERTIES

• Acid pKa: 13.694331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1566284
• LogD (pH = 7.4): 2.1566281
• Log P: 2.1566284
• Molar Refractivity: 91.3489 cm^3
• Polarizability: 34.764614 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%