4-tert-butyl 2-methyl 2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylate

• ChemBase ID: 42920
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: C1(NC(C(C(=O)OC(C)(C)C)C1)c1nccs1)(C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)C1(CC(C)C)CC(C(N1)c1nccs1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-11(2)9-18(16(22)23-6)10-12(15(21)24-17(3,4)5)13(20-18)14-19-7-8-25-14/h7-8,11-13,20H,9-10H2,1-6H3
• InChIKey: WDPJTJAGOLEPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 2-methyl 2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 2-methyl 2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylate
• Synonyms: 4-(tert-Butyl) 2-methyl (2R,5S)-2-isobutyl-5-(1,3-thiazol-2-yl)tetrahydro-1H-pyrrole-2,4-dicarboxyla

Database IDs

• MDL Number: MFCD12025840
• PubChem SID: 162047683
• PubChem CID: 53396380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9296112
• LogD (pH = 7.4): 2.981815
• Log P: 2.982523
• Molar Refractivity: 94.7742 cm^3
• Polarizability: 38.101784 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%