tert-butyl 4-(5-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 37549
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: c1(ccc2c(c1)n(c(=O)o2)C1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)oc2c1cc(cc2)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C17H21N3O6/c1-17(2,3)26-15(21)18-8-6-11(7-9-18)19-13-10-12(20(23)24)4-5-14(13)25-16(19)22/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: JJEFWWNQLXIMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028205
• PubChem SID: 161000856
• PubChem CID: 25220567

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.062628
• LogD (pH = 7.4): 2.062628
• Log P: 2.062628
• Molar Refractivity: 91.8563 cm^3
• Polarizability: 34.899986 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false