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

• ChemBase ID: 92897
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: s1cc(nc1C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-5-21-14(19)12-10-23-13(17-12)11-6-8-18(9-7-11)15(20)22-16(2,3)4/h10-11H,5-9H2,1-4H3
• InChIKey: LBRUPXMVELEXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate; 4-[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine, N-BOC protected 95%

Database IDs

• CAS Number: 365413-31-6
• MDL Number: MFCD06659069
• PubChem SID: 162079595
• PubChem CID: 2795532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.688009
• LogD (pH = 7.4): 2.6880095
• Log P: 2.6880095
• Molar Refractivity: 87.5357 cm^3
• Polarizability: 34.05919 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-74°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%