5-tert-butyl-3,4-dihydro-2H-pyrrole

• ChemBase ID: 81271
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: N1=C(C(C)(C)C)CCC1
• Canonical SMILES: CC(C1=NCCC1)(C)C
• InChI: InChI=1S/C8H15N/c1-8(2,3)7-5-4-6-9-7/h4-6H2,1-3H3
• InChIKey: QEFNEUAIICKMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 2-tert-butyl-4,5-dihydro-3H-pyrrole
• Synonyms: 5-(tert-butyl)-3,4-dihydro-2H-pyrrole

Database IDs

• MDL Number: MFCD00121008
• PubChem SID: 162068390
• PubChem CID: 2777143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.066586204
• LogD (pH = 7.4): 1.6866238
• Log P: 2.3691568
• Molar Refractivity: 39.7463 cm^3
• Polarizability: 15.478044 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true