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

• ChemBase ID: 53662
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(=O)n(c2c([nH]1)ccc(c2)C)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(C1CCN(CC1)C(=O)OC(C)(C)C)c(=O)[nH]2
• InChI: InChI=1S/C18H25N3O3/c1-12-5-6-14-15(11-12)21(16(22)19-14)13-7-9-20(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,19,22)
• InChIKey: OAWZQSMENFQQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17392914
• PubChem SID: 162058425
• PubChem CID: 51000230

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6307814
• LogD (pH = 7.4): 2.6307805
• Log P: 2.6307814
• Molar Refractivity: 93.3034 cm^3
• Polarizability: 35.128227 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.047185
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%