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

• ChemBase ID: 37548
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(ccc2c(c1)n(c(=O)o2)C1CCN(CC1)C(=O)OC(C)(C)C)N
• Canonical SMILES: Nc1ccc2c(c1)n(C1CCN(CC1)C(=O)OC(C)(C)C)c(=O)o2
• InChI: InChI=1S/C17H23N3O4/c1-17(2,3)24-15(21)19-8-6-12(7-9-19)20-13-10-11(18)4-5-14(13)23-16(20)22/h4-5,10,12H,6-9,18H2,1-3H3
• InChIKey: OAMBXGIEJYKTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028204
• PubChem SID: 161000855
• PubChem CID: 25220566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2914618
• LogD (pH = 7.4): 1.2936895
• Log P: 1.293718
• Molar Refractivity: 89.232 cm^3
• Polarizability: 34.082634 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false