tert-butyl (3R,4R)-3-(aminomethyl)-4-(furan-3-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 799474
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: N1(C[C@H]([C@@H](C1)c1cocc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CN(C[C@H]1c1ccoc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3/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,6-8,15H2,1-3H3/t11-,12+/m1/s1
• InChIKey: FTRVUAJMHFEQHB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0002716
• LogD (pH = 7.4): -1.1555974
• Log P: 0.9981035
• Molar Refractivity: 72.2685 cm^3
• Polarizability: 28.320015 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee