2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H25N3O6S — CID 10340885

About 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10340885) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10340885
• Molecular Formula: C17H25N3O6S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.15
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN1CC[C@@H](C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@@H](N)[C@H]3SC2)O1
• InChI: InChI=1S/C17H25N3O6S/c1-17(2,3)16(23)25-8-24-15(22)12-9(10-5-6-19(4)26-10)7-27-14-11(18)13(21)20(12)14/h10-11,14H,5-8,18H2,1-4H3/t10-,11+,14+/m0/s1
• InChIKey: PLYFXVGBQUWDJU-MISXGVKJSA-N
• XLogP: 0.21
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10340885) is 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN1CC[C@@H](C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@@H](N)[C@H]3SC2)O1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PLYFXVGBQUWDJU-MISXGVKJSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-17(2,3)16(23)25-8-24-15(22)12-9(10-5-6-19(4)26-10)7-27-14-11(18)13(21)20(12)14/h10-11,14H,5-8,18H2,1-4H3/t10-,11+,14+/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10340885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).