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

• ChemBase ID: 292485
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: Cn1c(=O)n(C2CCN(CC2)C(=O)OC(C)(C)C)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)n(c2c1cccc2)C)OC(C)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-11-9-13(10-12-20)21-15-8-6-5-7-14(15)19(4)16(21)22/h5-8,13H,9-12H2,1-4H3
• InChIKey: YRBPBKRINKWICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173843-48-6
• PubChem SID: 180678016
• PubChem CID: 21222103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1623595
• LogD (pH = 7.4): 2.1623595
• Log P: 2.1623595
• Molar Refractivity: 91.3781 cm^3
• Polarizability: 35.203297 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%