tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 800410
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1c[nH]c2c1cc(cc2)O
• Canonical SMILES: O=C(N1CCC(CC1)c1c[nH]c2c1cc(O)cc2)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-8-6-12(7-9-20)15-11-19-16-5-4-13(21)10-14(15)16/h4-5,10-12,19,21H,6-9H2,1-3H3
• InChIKey: SMDFONAMHVUODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(5-hydroxy-1H-indol-3-yl)piperidine-1-carboxylate

CALCULATED PROPERTIES

• Acid pKa: 9.555216
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1566625
• LogD (pH = 7.4): 3.153692
• Log P: 3.1567004
• Molar Refractivity: 89.5415 cm^3
• Polarizability: 35.717793 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%