tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate

• ChemBase ID: 309250
• Molecular Formular: C10H19FN2O2
• Molecular Mass: 218.2684632
• Monoisotopic Mass: 218.14305608
• SMILES: N1(C(=O)OC(C)(C)C)[C@@H](C[C@@H](C1)F)CN
• Canonical SMILES: NC[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4-6,12H2,1-3H3/t7-,8-/m0/s1
• InChIKey: DADYKTRZKFJROI-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate
• Synonyms: tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoro-1-pyrrolidinecarboxylate

Database IDs

• CAS Number: 1033245-12-3
• MDL Number: MFCD18917064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4408777
• LogD (pH = 7.4): -1.252561
• Log P: 0.5022895
• Molar Refractivity: 54.4753 cm^3
• Polarizability: 21.607933 Å^3
• Polar Surface Area: 55.56 Å^2