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

• ChemBase ID: 802760
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: C1CCN(CC1c1sccn1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccs1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-4-5-10(9-15)11-14-6-8-18-11/h6,8,10H,4-5,7,9H2,1-3H3
• InChIKey: SKKKTDLHMFDENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1,3-thiazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1,3-thiazol-2-yl)piperidine-1-carboxylate
• Synonyms: 3-(2-THIAZOLYL)-1-PIPERIDINECARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 630121-83-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2974539
• LogD (pH = 7.4): 2.2977777
• Log P: 2.2977817
• Molar Refractivity: 70.9798 cm^3
• Polarizability: 27.722761 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%