tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 101181
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: n1c(sc(c1C)C=O)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=Cc1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3S/c1-10-12(9-18)21-13(16-10)11-5-7-17(8-6-11)14(19)20-15(2,3)4/h9,11H,5-8H2,1-4H3
• InChIKey: WNLBLKQMNXRZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate; 1-Boc-4-(5-Formyl-4-methylthiazol-2-yl)piperidine

Database IDs

• CAS Number: 850374-97-9
• MDL Number: MFCD07368515
• PubChem SID: 162087040
• PubChem CID: 4961277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1181757
• LogD (pH = 7.4): 2.118186
• Log P: 2.1181862
• Molar Refractivity: 82.0934 cm^3
• Polarizability: 31.420576 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%