methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate

C10H14F2N2O7S — CID 150550653

About methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate

methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate (PubChem CID 150550653) has the molecular formula C10H14F2N2O7S and a molecular weight of 344.29 g/mol. Its IUPAC name is methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate
• PubChem CID: 150550653
• Molecular Formula: C10H14F2N2O7S
• Molecular Weight: 344.29 g/mol
• Exact Mass: 344.05
• IUPAC Name: methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate
• SMILES: COC(=O)CC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C10H14F2N2O7S/c1-20-8(15)4-10(11,12)7-3-2-6-5-13(7)9(16)14(6)21-22(17,18)19/h6-7H,2-5H2,1H3,(H,17,18,19)/t6-,7+/m1/s1
• InChIKey: IHUQIVOUHYFMJC-RQJHMYQMSA-N
• XLogP: 0.19
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.29
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate?

The IUPAC name of methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate (CID 150550653) is methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate.

What is the SMILES notation for methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate?

The canonical SMILES for methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate is COC(=O)CC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate?

The InChIKey is IHUQIVOUHYFMJC-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H14F2N2O7S/c1-20-8(15)4-10(11,12)7-3-2-6-5-13(7)9(16)14(6)21-22(17,18)19/h6-7H,2-5H2,1H3,(H,17,18,19)/t6-,7+/m1/s1.

What are the key properties of methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate?

methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate has a molecular weight of 344.29 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate is sourced from PubChem (CID 150550653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).