tert-butyl 3-(3-formylphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799012
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(CC(CC1)c1cc(ccc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-8-7-14(10-17)13-6-4-5-12(9-13)11-18/h4-6,9,11,14H,7-8,10H2,1-3H3
• InChIKey: XHRBTXPIWJCBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-formylphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-formylphenyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(3-formylphenyl)pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7073913
• LogD (pH = 7.4): 2.7073913
• Log P: 2.7073913
• Molar Refractivity: 78.3801 cm^3
• Polarizability: 29.966768 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%