(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 293045
• Molecular Formular: C16H16N2O7
• Molecular Mass: 348.30744
• Monoisotopic Mass: 348.09575086
• SMILES: O=C(C1C(=O)CC2C(C(O)C)C(=O)N12)OCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CC(C1C2CC(=O)C(N2C1=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3
• InChIKey: YBIDYTOJOXKBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: (4-nitrophenyl)methyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• Synonyms: 4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• CAS Number: 77449-43-5
• PubChem SID: 180678576
• PubChem CID: 11484830

CALCULATED PROPERTIES

• Acid pKa: 9.940042
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.644567
• LogD (pH = 7.4): 0.64333373
• Log P: 0.64458275
• Molar Refractivity: 82.2961 cm^3
• Polarizability: 32.024876 Å^3
• Polar Surface Area: 127.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%