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

• ChemBase ID: 802923
• Molecular Formular: C17H23BrN2O2
• Molecular Mass: 367.28072
• Monoisotopic Mass: 366.09428999
• SMILES: C1C2(c3cc(ccc3N1)Br)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C1(CCN(CC1)C(=O)OC(C)(C)C)CN2
• InChI: InChI=1S/C17H23BrN2O2/c1-16(2,3)22-15(21)20-8-6-17(7-9-20)11-19-14-5-4-12(18)10-13(14)17/h4-5,10,19H,6-9,11H2,1-3H3
• InChIKey: WFBWTVMSUBPQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• Synonyms: SPIRO[3H-INDOLE-3,4'-PIPERIDINE]-1'-CARBOXYLIC ACID, 5-BROMO-1,2-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 878167-55-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.13359
• LogD (pH = 7.4): 3.140795
• Log P: 3.1408875
• Molar Refractivity: 92.2792 cm^3
• Polarizability: 34.93628 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%