tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-methoxyphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 800152
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: N1(C[C@@H]([C@@H](C1)c1c(cccc1)OC)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@H]1c1ccccc1OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-12(9-18)14(11-19)13-7-5-6-8-15(13)21-4/h5-8,12,14H,9-11H2,1-4H3/t12-,14+/m0/s1
• InChIKey: VCVDSRNZULQEAK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-methoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-methoxyphenyl)pyrrolidine-1-carboxylate
• Synonyms: (3S,4R)-tert-butyl 3-(bromomethyl)-4-(2-methoxyphenyl)pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3471556
• LogD (pH = 7.4): 3.3471556
• Log P: 3.3471556
• Molar Refractivity: 90.5953 cm^3
• Polarizability: 35.11479 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee