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

• ChemBase ID: 101179
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: n1c(scc1C=O)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=Cc1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-11(8-17)9-20-12/h8-10H,4-7H2,1-3H3
• InChIKey: XLGKMJFDRZHAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-formyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-formyl-1,3-thiazol-2-yl)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 869901-02-0
• MDL Number: MFCD06658981
• PubChem SID: 162088207
• PubChem CID: 7172298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.528916
• LogD (pH = 7.4): 2.5289197
• Log P: 2.5289197
• Molar Refractivity: 77.3326 cm^3
• Polarizability: 29.668268 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%