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

• ChemBase ID: 63997
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)c[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1c[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-10-8-13(9-11-20)15-12-19-16-7-5-4-6-14(15)16/h4-7,12-13,19H,8-11H2,1-3H3
• InChIKey: GYDQTMYPRNVZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 155302-28-6
• MDL Number: MFCD11840339
• PubChem SID: 162029736
• PubChem CID: 22405349

CALCULATED PROPERTIES

• Acid pKa: 16.126545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4602659
• LogD (pH = 7.4): 3.4602659
• Log P: 3.4602659
• Molar Refractivity: 87.5606 cm^3
• Polarizability: 35.131916 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%