tert-butyl 3-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate

• ChemBase ID: 799014
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1(CC(CC1)c1ccc(cc1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-9-8-14(10-17)13-6-4-12(11-18)5-7-13/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: FRWCYBMMOQHVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[4-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(4-(hydroxymethyl)phenyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1211594-39-6

CALCULATED PROPERTIES

• Acid pKa: 15.008775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.227539
• LogD (pH = 7.4): 2.227539
• Log P: 2.227539
• Molar Refractivity: 78.612 cm^3
• Polarizability: 30.527205 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%