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

• ChemBase ID: 799478
• Molecular Formular: C14H20BrNO3
• Molecular Mass: 330.2175
• Monoisotopic Mass: 329.06265551
• SMILES: N1(C[C@H]([C@H](C1)c1cocc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@@H]1c1ccoc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(17)16-7-11(6-15)12(8-16)10-4-5-18-9-10/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12-/m1/s1
• InChIKey: YWCXLNTWECCHEI-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6450725
• LogD (pH = 7.4): 2.6450725
• Log P: 2.6450725
• Molar Refractivity: 76.6455 cm^3
• Polarizability: 29.561249 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee