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

• ChemBase ID: 66985
• Molecular Formular: C17H21BrN2O3
• Molecular Mass: 381.26424
• Monoisotopic Mass: 380.07355454
• SMILES: N1C(=O)C2(c3cc(ccc13)Br)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C17H21BrN2O3/c1-16(2,3)23-15(22)20-8-6-17(7-9-20)12-10-11(18)4-5-13(12)19-14(17)21/h4-5,10H,6-9H2,1-3H3,(H,19,21)
• InChIKey: SMSXNHRWSYLACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 873779-30-7
• MDL Number: MFCD10566052
• PubChem SID: 162032721
• PubChem CID: 45789934

CALCULATED PROPERTIES

• Acid pKa: 13.18665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0830522
• LogD (pH = 7.4): 3.0830514
• Log P: 3.0830522
• Molar Refractivity: 92.5085 cm^3
• Polarizability: 35.06088 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%