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

• ChemBase ID: 800189
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: N1(C[C@H]([C@@H](C1)c1c(c(ccc1)OC)OC)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CN(C[C@H]1c1cccc(c1OC)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-10-12(9-19)14(11-20)13-7-6-8-15(22-4)16(13)23-5/h6-8,12,14H,9-11,19H2,1-5H3/t12-,14-/m1/s1
• InChIKey: PUPMJCBICLQFAQ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4558588
• LogD (pH = 7.4): -0.6111757
• Log P: 1.5425155
• Molar Refractivity: 92.6815 cm^3
• Polarizability: 36.48429 Å^3

PROPERTIES

Product Information

• Purity: >97%ee