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

• ChemBase ID: 184548
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: N1(C(=O)C(=O)OC)C[C@]2(C(=O)[C@@](C1)(CNC2)C)C
• Canonical SMILES: COC(=O)C(=O)N1C[C@]2(C)CNC[C@](C1)(C2=O)C
• InChI: InChI=1S/C12H18N2O4/c1-11-4-13-5-12(2,10(11)17)7-14(6-11)8(15)9(16)18-3/h13H,4-7H2,1-3H3/t11-,12+
• InChIKey: NBXDILFSHNDOHK-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240458
• PubChem CID: 1787787

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.505076
• LogD (pH = 7.4): -0.8023117
• Log P: 0.21958318
• Molar Refractivity: 63.1699 cm^3
• Polarizability: 25.034725 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds