1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 51698
• Molecular Formular: C23H33N3O6
• Molecular Mass: 447.52462
• Monoisotopic Mass: 447.23693579
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)[C@H]1[C@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1CN(C[C@H]1c1ccc2c(n1)OCCN2C(=O)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H33N3O6/c1-22(2,3)20(28)26-10-11-31-18-17(26)9-8-16(24-18)14-12-25(13-15(14)19(27)30-7)21(29)32-23(4,5)6/h8-9,14-15H,10-13H2,1-7H3/t14-,15+/m1/s1
• InChIKey: KEFLLIICCJUNDI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate
• Synonyms: (3R,4S)-1-tert-Butyl 3-methyl 4-(1-pivaloyl-2,3-di hydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrrolidine; (trans-r)-1-tert-butyl 3-methyl 4-(1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD16628272
• PubChem SID: 162056461
• PubChem CID: 49761655

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6761234
• LogD (pH = 7.4): 2.676173
• Log P: 2.6761734
• Molar Refractivity: 116.5083 cm^3
• Polarizability: 45.73934 Å^3
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false