tert-butyl (3R,4R)-3-(bromomethyl)-4-(4-methylphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 800056
• Molecular Formular: C17H24BrNO2
• Molecular Mass: 354.28196
• Monoisotopic Mass: 353.09904101
• SMILES: N1(C[C@@H]([C@@H](C1)c1ccc(cc1)C)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO2/c1-12-5-7-13(8-6-12)15-11-19(10-14(15)9-18)16(20)21-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m0/s1
• InChIKey: JQDQEKIVUZPKEP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-(bromomethyl)-4-(4-methylphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-(bromomethyl)-4-(4-methylphenyl)pyrrolidine-1-carboxylate
• Synonyms: (3S,4R)-tert-butyl 3-(bromomethyl)-4-p-tolylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260613-51-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.018248
• LogD (pH = 7.4): 4.018248
• Log P: 4.018248
• Molar Refractivity: 89.1733 cm^3
• Polarizability: 34.317482 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee