tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799956
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: N1(C[C@@H]([C@H](C1)c1c(cc(cc1)F)F)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@@H]1c1ccc(cc1F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-8-10(7-19)13(9-20)12-5-4-11(17)6-14(12)18/h4-6,10,13H,7-9,19H2,1-3H3/t10-,13-/m0/s1
• InChIKey: KNXBKJNDZMSTOZ-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
• Synonyms: (3S,4S)-tert-butyl 3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260588-03-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85511214
• LogD (pH = 7.4): -0.010426261
• Log P: 2.143262
• Molar Refractivity: 80.1879 cm^3
• Polarizability: 30.829847 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee