3-[4-(tert-butoxy)phenyl]pyrrolidine

• ChemBase ID: 811124
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CC(CC1)c1ccc(cc1)OC(C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C1CCNC1)(C)C
• InChI: InChI=1S/C14H21NO/c1-14(2,3)16-13-6-4-11(5-7-13)12-8-9-15-10-12/h4-7,12,15H,8-10H2,1-3H3
• InChIKey: JHMGAVWKBSWYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tert-butoxy)phenyl]pyrrolidine
• IUPAC Traditional name: 3-[4-(tert-butoxy)phenyl]pyrrolidine
• Synonyms: 3-(4-TERT-BUTOXY-PHENYL)-PYRROLIDINE

Database IDs

• CAS Number: 885277-97-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.631521
• LogD (pH = 7.4): -0.4692502
• Log P: 2.607984
• Molar Refractivity: 67.0698 cm^3
• Polarizability: 26.479748 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%