ethyl 2-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoacetate

• ChemBase ID: 184163
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: N1(C(=O)C(=O)OCC)C[C@]2(C(=O)[C@@](C1)(CNC2)C)C
• Canonical SMILES: CCOC(=O)C(=O)N1C[C@]2(C)CNC[C@](C1)(C2=O)C
• InChI: InChI=1S/C13H20N2O4/c1-4-19-10(17)9(16)15-7-12(2)5-14-6-13(3,8-15)11(12)18/h14H,4-8H2,1-3H3/t12-,13+
• InChIKey: VBLKVIXPCSFIQI-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoacetate

Database IDs

• PubChem SID: 164240073
• PubChem CID: 1778945

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.148268
• LogD (pH = 7.4): -0.44550377
• Log P: 0.57639116
• Molar Refractivity: 67.9185 cm^3
• Polarizability: 26.861761 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds