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

• ChemBase ID: 800170
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: N1(C[C@H]([C@H](C1)c1cc(ccc1)OC)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1cccc(c1)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-13(9-18)15(11-19)12-6-5-7-14(8-12)21-4/h5-8,13,15H,9-11H2,1-4H3/t13-,15-/m1/s1
• InChIKey: XKNNGLXJXDRBPK-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(3-methoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(bromomethyl)-4-(3-methoxyphenyl)pyrrolidine-1-carboxylate
• Synonyms: (3R,4S)-tert-butyl 3-(bromomethyl)-4-(3-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: 35.114647 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee