tert-butyl N-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]carbamate

• ChemBase ID: 54453
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc2c(n1)OCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-16(2,3)14(21)20-9-10-23-13-11(20)7-8-12(18-13)19-15(22)24-17(4,5)6/h7-8H,9-10H2,1-6H3,(H,18,19,22)
• InChIKey: ZOAOFCDWBPMAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]carbamate
• Synonyms: tert-Butyl (1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)carbamate; tert-Butyl (1-pivaloyl-2,3-dihydro-1H-pyrido-[2,3-b][1,4]oxazin-6-yl)carbamate; tert-Butyl (1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)carbamate

Database IDs

• CAS Number: 1246088-45-8
• MDL Number: MFCD17171323
• PubChem SID: 162059216
• PubChem CID: 49761659

CALCULATED PROPERTIES

• Acid pKa: 12.873814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4275587
• LogD (pH = 7.4): 3.4275649
• Log P: 3.4275663
• Molar Refractivity: 90.9958 cm^3
• Polarizability: 34.613155 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H25N3O4

DETAILS

Sigma Aldrich - ADE001287

Other Notes
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