tert-butyl 3-(2-bromoacetyl)piperidine-1-carboxylate

• ChemBase ID: 289169
• Molecular Formular: C12H20BrNO3
• Molecular Mass: 306.1961
• Monoisotopic Mass: 305.06265551
• SMILES: O=C(N1CC(C(=O)CBr)CCC1)OC(C)(C)C
• Canonical SMILES: BrCC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-5-9(8-14)10(15)7-13/h9H,4-8H2,1-3H3
• InChIKey: FTDGLGFKVKVHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-bromoacetyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-bromoacetyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-bromoacetyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1219813-78-1
• PubChem SID: 180674700
• PubChem CID: 58360219

CALCULATED PROPERTIES

• Acid pKa: 17.311253
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3717973
• LogD (pH = 7.4): 2.3717973
• Log P: 2.3717973
• Molar Refractivity: 69.2042 cm^3
• Polarizability: 26.902636 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%