2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 92898
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: n1c(C2CCN(C(=O)OC(C)(C)C)CC2)sc(c1C)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(c(s1)C(=O)O)C)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O4S/c1-9-11(13(18)19)22-12(16-9)10-5-7-17(8-6-10)14(20)21-15(2,3)4/h10H,5-8H2,1-4H3,(H,18,19)
• InChIKey: XDKKXEMKXSGKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-[1-(tert-butoxycarbonyl)piperid-4-yl]-1,3-thiazole-5-carboxylic acid; 2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-carboxy-4-methyl-1,3-thiazole; tert-Butyl 4-(5-carboxy-4-methyl-1,3-thiazol-2-yl)piperidin-1-carboxylate; 2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 216955-61-2
• MDL Number: MFCD06659070
• PubChem SID: 162079596
• PubChem CID: 2795533

CALCULATED PROPERTIES

• Acid pKa: 3.043659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36247903
• LogD (pH = 7.4): -1.406345
• Log P: 2.0632668
• Molar Refractivity: 82.7656 cm^3
• Polarizability: 31.914976 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%