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

• ChemBase ID: 67005
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N1C(=O)OC2(c3c1cccc3)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1Nc2ccccc2C2(O1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O4/c1-16(2,3)23-15(21)19-10-8-17(9-11-19)12-6-4-5-7-13(12)18-14(20)22-17/h4-7H,8-11H2,1-3H3,(H,18,20)
• InChIKey: XJSGYDPAFSJFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-1H-spiro[3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• Synonyms: 1'-Boc-1,2-dihydro-2-oxo-spiro-[4H-3,1-benzoxazine-4,4'-piperidine]; 1'-Boc-1,2-dihydro-2-oxo-spiro[4H-3,1-benzoxazine-4,4'-piperidine]

Database IDs

• CAS Number: 84060-08-2
• MDL Number: MFCD10566068
• PubChem SID: 162032741
• PubChem CID: 13050638

CALCULATED PROPERTIES

• Acid pKa: 12.702969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4321945
• LogD (pH = 7.4): 2.4321926
• Log P: 2.4321945
• Molar Refractivity: 86.1403 cm^3
• Polarizability: 32.942467 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%