benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate

• ChemBase ID: 293284
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: O=C(N1CCC2(OC(=O)Nc3nc(Cl)ccc23)CC1)OCc1ccccc1
• Canonical SMILES: O=C1Nc2nc(Cl)ccc2C2(O1)CCN(CC2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H18ClN3O4/c20-15-7-6-14-16(21-15)22-17(24)27-19(14)8-10-23(11-9-19)18(25)26-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,21,22,24)
• InChIKey: BTFWVGMXDFRSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate
• IUPAC Traditional name: benzyl 7'-chloro-2'-oxo-1'H-spiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate
• Synonyms: Benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxylate

Database IDs

• CAS Number: 883984-95-0
• MDL Number: MFCD19703288
• PubChem SID: 180678815
• PubChem CID: 59165781

CALCULATED PROPERTIES

• Acid pKa: 12.699542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3037148
• LogD (pH = 7.4): 3.3037128
• Log P: 3.303715
• Molar Refractivity: 100.97 cm^3
• Polarizability: 38.0921 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%