diphenylmethyl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

• ChemBase ID: 291205
• Molecular Formular: C28H24N2O5
• Molecular Mass: 468.50056
• Monoisotopic Mass: 468.16852188
• SMILES: O=C([C@H]1C(=C)CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N12)OC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1C(=O)N2[C@@H]1OCC(=C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H24N2O5/c1-18-17-34-27-22(29-25(31)21-15-9-4-10-16-21)26(32)30(27)23(18)28(33)35-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2,(H,29,31)/t22-,23+,27+/m0/s1
• InChIKey: BLYNQWCAFUPIDB-QHWMMSMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylmethyl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
• IUPAC Traditional name: diphenylmethyl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
• Synonyms: (2R,6R,7R)-Benzhydryl 7-benzamido-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

Database IDs

• CAS Number: 67977-91-7
• PubChem SID: 180676736
• PubChem CID: 13065547

CALCULATED PROPERTIES

• Acid pKa: 11.888209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0422525
• LogD (pH = 7.4): 4.0422387
• Log P: 4.042253
• Molar Refractivity: 127.7432 cm^3
• Polarizability: 49.88325 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%