tert-butyl (3R,4R)-4-methyl-3-(methylamino)piperidine-1-carboxylate

• ChemBase ID: 799677
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: [C@H]1(CCN(C[C@@H]1NC)C(=O)OC(C)(C)C)C
• Canonical SMILES: CN[C@H]1CN(CC[C@H]1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-9-6-7-14(8-10(9)13-5)11(15)16-12(2,3)4/h9-10,13H,6-8H2,1-5H3/t9-,10+/m1/s1
• InChIKey: FWTHDJLHNCEJBW-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-4-methyl-3-(methylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-4-methyl-3-(methylamino)piperidine-1-carboxylate
• Synonyms: (3R,4R)-tert-butyl 4-methyl-3-(methylamino)piperidine-1-carboxylate

Database IDs

• CAS Number: 1312762-44-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.655137
• LogD (pH = 7.4): -0.8564162
• Log P: 1.5564486
• Molar Refractivity: 64.0957 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%