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

C17H19NO7S — CID 70473420

About benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70473420) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70473420
• Molecular Formula: C17H19NO7S
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.09
• IUPAC Name: benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)OC12CC(=O)N1[C@@H](C(=O)OCc1ccccc1)C(C)(C)S2(=O)=O
• InChI: InChI=1S/C17H19NO7S/c1-11(19)25-17-9-13(20)18(17)14(16(2,3)26(17,22)23)15(21)24-10-12-7-5-4-6-8-12/h4-8,14H,9-10H2,1-3H3/t14-,17?/m0/s1
• InChIKey: RMOXPVWWNHFKCV-MBIQTGHCSA-N
• XLogP: 0.75
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70473420) is benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC12CC(=O)N1[C@@H](C(=O)OCc1ccccc1)C(C)(C)S2(=O)=O.

What is the InChIKey of benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is RMOXPVWWNHFKCV-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-11(19)25-17-9-13(20)18(17)14(16(2,3)26(17,22)23)15(21)24-10-12-7-5-4-6-8-12/h4-8,14H,9-10H2,1-3H3/t14-,17?/m0/s1.

What are the key properties of benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70473420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).