tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-fluorophenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799914
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: N1(C[C@H]([C@@H](C1)c1c(cccc1)F)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CN(C[C@H]1c1ccccc1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-11(8-18)13(10-19)12-6-4-5-7-14(12)17/h4-7,11,13H,8-10,18H2,1-3H3/t11-,13-/m1/s1
• InChIKey: YPJSIVBMLZUJPT-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260605-75-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.99781406
• LogD (pH = 7.4): -0.1531282
• Log P: 2.00056
• Molar Refractivity: 79.9715 cm^3
• Polarizability: 31.10704 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee