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

• ChemBase ID: 800240
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C[C@H]([C@H](C1)CCc1ccccc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CN(C[C@@H]1CCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)20-12-15(16(11-19)13-20)10-9-14-7-5-4-6-8-14/h4-8,15-16H,9-13,19H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ROLCYGQZQVMOGK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2617905
• LogD (pH = 7.4): 0.4588077
• Log P: 2.7469952
• Molar Refractivity: 88.9571 cm^3
• Polarizability: 35.051754 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee