tert-butyl 6-{[(tert-butoxy)carbonyl]amino}-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase ID: 796486
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: c1(cc2c(cc1)N(CC(=O)N2)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C1Nc2cc(ccc2N(C1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25N3O5/c1-17(2,3)25-15(23)19-11-7-8-13-12(9-11)20-14(22)10-21(13)16(24)26-18(4,5)6/h7-9H,10H2,1-6H3,(H,19,23)(H,20,22)
• InChIKey: VFKDJIKUTOOUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-{[(tert-butoxy)carbonyl]amino}-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-[(tert-butoxycarbonyl)amino]-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
• Synonyms: 4-Boc-7-BocaMino-3,4-dihydroquinoxalin-2-one

Database IDs

• CAS Number: 959246-52-7

CALCULATED PROPERTIES

• Acid pKa: 12.039038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5982735
• LogD (pH = 7.4): 2.5982642
• Log P: 2.5982735
• Molar Refractivity: 98.0622 cm^3
• Polarizability: 36.73792 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%