tert-butyl (3S,4S)-3-(bromomethyl)-4-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 800218
• Molecular Formular: C18H26BrNO4
• Molecular Mass: 400.30734
• Monoisotopic Mass: 399.10452032
• SMILES: N1(C[C@H]([C@H](C1)c1cc(cc(c1)OC)OC)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1cc(OC)cc(c1)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26BrNO4/c1-18(2,3)24-17(21)20-10-13(9-19)16(11-20)12-6-14(22-4)8-15(7-12)23-5/h6-8,13,16H,9-11H2,1-5H3/t13-,16-/m1/s1
• InChIKey: DVUZTJGIKWRJDQ-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxylate
• Synonyms: (3R,4S)-tert-butyl 3-(bromomethyl)-4-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1894844
• LogD (pH = 7.4): 3.1894844
• Log P: 3.1894844
• Molar Refractivity: 97.0585 cm^3
• Polarizability: 37.668247 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee