tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

• ChemBase ID: 75963
• Molecular Formular: C17H21BrN2O4
• Molecular Mass: 397.26364
• Monoisotopic Mass: 396.06846916
• SMILES: N1(CCC2(CC1)Oc1ccc(cc1C(=O)N2)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)NC1(O2)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21BrN2O4/c1-16(2,3)24-15(22)20-8-6-17(7-9-20)19-14(21)12-10-11(18)4-5-13(12)23-17/h4-5,10H,6-9H2,1-3H3,(H,19,21)
• InChIKey: FKBBJWUNJKLMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 6-bromo-4-oxo-3H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
• Synonyms: tert-butyl 6-bromo-4-oxo-3,4-dihydro-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate; tert-Butyl 6-bromo-3,4-dihydro-4-oxo-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate; 6-Bromospiro[1,3-benzoxazine-2,4'-piperidine]-4(3H)-one, N-BOC protected 95%

Database IDs

• CAS Number: 690632-05-4
• MDL Number: MFCD05865135
• PubChem SID: 162040881
• PubChem CID: 2794762

CALCULATED PROPERTIES

• Acid pKa: 13.398528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3351746
• LogD (pH = 7.4): 3.335174
• Log P: 3.3351746
• Molar Refractivity: 91.6494 cm^3
• Polarizability: 35.614902 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%