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

• ChemBase ID: 254480
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(N1CCC(C2c3c(NC2)cccc3)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C1CNc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O2/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/h4-7,13,15,19H,8-12H2,1-3H3
• InChIKey: TYJQMBWKHHMMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691408
• PubChem SID: 164310390
• PubChem CID: 16228668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6998057
• LogD (pH = 7.4): 2.7253857
• Log P: 2.7257218
• Molar Refractivity: 89.4079 cm^3
• Polarizability: 33.929832 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.84

Product Information

• Purity: 95%