benzyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

• ChemBase ID: 246175
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C12C(=O)NC1CN(C(=O)OCc1ccccc1)C2
• Canonical SMILES: O=C(N1CC2C(C1)NC2=O)OCc1ccccc1
• InChI: InChI=1S/C13H14N2O3/c16-12-10-6-15(7-11(10)14-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)
• InChIKey: JSHXMQVAEDTPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
• IUPAC Traditional name: benzyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
• Synonyms: benzyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

Database IDs

• MDL Number: MFCD23144234
• PubChem SID: 164302085
• PubChem CID: 71757898

CALCULATED PROPERTIES

• Acid pKa: 13.938203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56159186
• LogD (pH = 7.4): 0.56159174
• Log P: 0.56159186
• Molar Refractivity: 63.7875 cm^3
• Polarizability: 24.901651 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%