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

• ChemBase ID: 800225
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C[C@@H]([C@@H](C1)C=Cc1ccccc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@H]1C=Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15(16(11-19)13-20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13,19H2,1-3H3/t15-,16+/m1/s1
• InChIKey: JHWBMUPCBCYWTO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5405021
• LogD (pH = 7.4): 0.18716928
• Log P: 2.4677737
• Molar Refractivity: 90.0737 cm^3
• Polarizability: 34.96437 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee