tert-butyl 4-(2,3-dihydro-1H-indol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 63686
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)19-11-9-15(10-12-19)20-13-8-14-6-4-5-7-16(14)20/h4-7,15H,8-13H2,1-3H3
• InChIKey: OMLPYERPOKFBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2,3-dihydro-1H-indol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2,3-dihydroindol-1-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-indolin-1-ylpiperidine-1-carboxylate

Database IDs

• CAS Number: 400828-91-3
• MDL Number: MFCD12026418
• PubChem SID: 162029425
• PubChem CID: 11449513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9920628
• LogD (pH = 7.4): 3.0473766
• Log P: 3.0481293
• Molar Refractivity: 88.9477 cm^3
• Polarizability: 33.92999 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%