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

• ChemBase ID: 800188
• Molecular Formular: C18H26BrNO4
• Molecular Mass: 400.30734
• Monoisotopic Mass: 399.10452032
• SMILES: N1(C[C@@H]([C@@H](C1)c1c(c(ccc1)OC)OC)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1CN(C[C@H]1c1cccc(c1OC)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26BrNO4/c1-18(2,3)24-17(21)20-10-12(9-19)14(11-20)13-7-6-8-15(22-4)16(13)23-5/h6-8,12,14H,9-11H2,1-5H3/t12-,14+/m0/s1
• InChIKey: XVMOQNYVHPKURG-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-(bromomethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-(bromomethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxylate
• Synonyms: (3S,4R)-tert-butyl 3-(bromomethyl)-4-(2,3-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: 37.669804 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee