tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 62087
• Molecular Formular: C14H21BrN2O2S
• Molecular Mass: 361.29774
• Monoisotopic Mass: 360.05071092
• SMILES: s1c(nc(c1Br)C)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(c(s1)Br)C)OC(C)(C)C
• InChI: InChI=1S/C14H21BrN2O2S/c1-9-11(15)20-12(16-9)10-5-7-17(8-6-10)13(18)19-14(2,3)4/h10H,5-8H2,1-4H3
• InChIKey: GPWDALULNWKCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• Synonyms: 4-(5-Bromo-4-methyl-thiazol-2-yl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605787
• PubChem SID: 162027826
• PubChem CID: 66509374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2079701
• LogD (pH = 7.4): 3.2079928
• Log P: 3.207993
• Molar Refractivity: 82.508 cm^3
• Polarizability: 32.39568 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false