methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H15NO7S — CID 11723341

About methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11723341) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 11723341
• Molecular Formula: C12H15NO7S
• Molecular Weight: 317.32 g/mol
• Exact Mass: 317.06
• IUPAC Name: methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)OC)C(C)(C)S(=O)(=O)[C@H]12
• InChI: InChI=1S/C12H15NO7S/c1-12(2)8(11(16)20-4)13-9(15)6(5-7(14)19-3)10(13)21(12,17)18/h5,8,10H,1-4H3/b6-5-/t8-,10+/m0/s1
• InChIKey: RIJFUYGTRLMXGN-WYNURIMXSA-N
• XLogP: -1.00
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.32
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11723341) is methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)OC)C(C)(C)S(=O)(=O)[C@H]12.

What is the InChIKey of methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is RIJFUYGTRLMXGN-WYNURIMXSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-12(2)8(11(16)20-4)13-9(15)6(5-7(14)19-3)10(13)21(12,17)18/h5,8,10H,1-4H3/b6-5-/t8-,10+/m0/s1.

What are the key properties of methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 317.32 g/mol, XLogP of -1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11723341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).