2-[(tert-butoxy)carbonyl]-6-oxo-1,2-diazinane-4-carboxylic acid

• ChemBase ID: 245638
• Molecular Formular: C10H16N2O5
• Molecular Mass: 244.24444
• Monoisotopic Mass: 244.10592162
• SMILES: N1(C(=O)OC(C)(C)C)NC(=O)CC(C1)C(=O)O
• Canonical SMILES: O=C(N1CC(CC(=O)N1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-5-6(8(14)15)4-7(13)11-12/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)
• InChIKey: LNQFXNNGMAYOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-6-oxo-1,2-diazinane-4-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-6-oxo-1,2-diazinane-4-carboxylic acid
• Synonyms: 2-[(tert-butoxy)carbonyl]-6-oxo-1,2-diazinane-4-carboxylic acid

Database IDs

• MDL Number: MFCD23144114
• PubChem SID: 164301548
• PubChem CID: 71757761

CALCULATED PROPERTIES

• Acid pKa: 4.130213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5022415
• LogD (pH = 7.4): -3.2088203
• Log P: -0.11715591
• Molar Refractivity: 56.6389 cm^3
• Polarizability: 22.254992 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%