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

• ChemBase ID: 801660
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1sccn1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccs1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-4-10(5-8-15)11-14-6-9-18-11/h6,9-10H,4-5,7-8H2,1-3H3
• InChIKey: VGYHKRDZBGBNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(1,3-THIAZOL-2-YL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.141528
• LogD (pH = 7.4): 2.14187
• Log P: 2.1418743
• Molar Refractivity: 71.1338 cm^3
• Polarizability: 27.722746 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%