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

• ChemBase ID: 259088
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(=O)n(C2=CCN(C(=O)OC(C)(C)C)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)19-10-8-12(9-11-19)20-14-7-5-4-6-13(14)18-15(20)21/h4-8H,9-11H2,1-3H3,(H,18,21)
• InChIKey: NKPORTGDSYEEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857941
• PubChem SID: 164314998
• PubChem CID: 39870948

CALCULATED PROPERTIES

• Acid pKa: 12.716313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.013805
• LogD (pH = 7.4): 2.0138028
• Log P: 2.013805
• Molar Refractivity: 89.6452 cm^3
• Polarizability: 33.120846 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%