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

• ChemBase ID: 289604
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: O=C(N1CC(c2nc(S(=O)(=O)C)ncc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccnc(n1)S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-15(2,3)22-14(19)18-9-5-6-11(10-18)12-7-8-16-13(17-12)23(4,20)21/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: AZKAARBNMFKYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-methanesulfonylpyrimidin-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-methanesulfonylpyrimidin-4-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-(methylsulfonyl)pyrimidin-4-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1190927-73-1
• MDL Number: MFCD11973822
• PubChem SID: 180675135
• PubChem CID: 46839937

CALCULATED PROPERTIES

• Acid pKa: 19.067041
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2428786
• LogD (pH = 7.4): 1.2428786
• Log P: 1.2428786
• Molar Refractivity: 86.5361 cm^3
• Polarizability: 34.202583 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%