2,5-dioxopyrrolidin-1-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 214595
• Molecular Formular: C12H14N2O7S
• Molecular Mass: 330.31376
• Monoisotopic Mass: 330.0521718
• SMILES: S1(=O)(=O)C([C@@H](N2[C@H]1CC2=O)C(=O)ON1C(=O)CCC1=O)(C)C
• Canonical SMILES: O=C1CCC(=O)N1OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C12H14N2O7S/c1-12(2)10(13-8(17)5-9(13)22(12,19)20)11(18)21-14-6(15)3-4-7(14)16/h9-10H,3-5H2,1-2H3/t9-,10+/m1/s1
• InChIKey: WBBPKVOLACDYDM-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164270505
• PubChem CID: 16405399

CALCULATED PROPERTIES

• Acid pKa: 17.651133
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5218202
• LogD (pH = 7.4): -1.5218202
• Log P: -1.5218202
• Molar Refractivity: 68.7683 cm^3
• Polarizability: 28.465586 Å^3
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds