tert-butyl 4-(5-fluoro-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 53467
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: c1(=O)n(c2c([nH]1)cc(c(c2)C)F)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cc(C)c(c2)F)OC(C)(C)C
• InChI: InChI=1S/C18H24FN3O3/c1-11-9-15-14(10-13(11)19)20-16(23)22(15)12-5-7-21(8-6-12)17(24)25-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,20,23)
• InChIKey: KXDKXFAQMSTUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-fluoro-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-fluoro-6-methyl-2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-fluoro-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD17167316
• PubChem SID: 162058230
• PubChem CID: 51072045

CALCULATED PROPERTIES

• Acid pKa: 12.812809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7734833
• LogD (pH = 7.4): 2.7734816
• Log P: 2.7734833
• Molar Refractivity: 93.5198 cm^3
• Polarizability: 34.84797 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 213 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%