acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H19N3O10S — CID 22790739

About acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22790739) has the molecular formula C20H19N3O10S and a molecular weight of 493.45 g/mol. Its IUPAC name is acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 22790739
• Molecular Formula: C20H19N3O10S
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.08
• IUPAC Name: acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)OCOC(=O)C1N2C(=O)C(N3C(=O)c4cccc(C)c4C3=O)[C@@H]2S[C@@]1(C)CO[N+](=O)[O-]
• InChI: InChI=1S/C20H19N3O10S/c1-9-5-4-6-11-12(9)16(26)21(15(11)25)13-17(27)22-14(19(28)32-8-31-10(2)24)20(3,34-18(13)22)7-33-23(29)30/h4-6,13-14,18H,7-8H2,1-3H3/t13?,14?,18-,20-/m0/s1
• InChIKey: XZGLIZOUMZIVDE-GUBQMWQZSA-N
• XLogP: 0.27
• TPSA: 162.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22790739) is acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OCOC(=O)C1N2C(=O)C(N3C(=O)c4cccc(C)c4C3=O)[C@@H]2S[C@@]1(C)CO[N+](=O)[O-].

What is the InChIKey of acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is XZGLIZOUMZIVDE-GUBQMWQZSA-N. The full InChI is InChI=1S/C20H19N3O10S/c1-9-5-4-6-11-12(9)16(26)21(15(11)25)13-17(27)22-14(19(28)32-8-31-10(2)24)20(3,34-18(13)22)7-33-23(29)30/h4-6,13-14,18H,7-8H2,1-3H3/t13?,14?,18-,20-/m0/s1.

What are the key properties of acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 493.45 g/mol, XLogP of 0.27, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (3R,5S)-3-methyl-6-(4-methyl-1,3-dioxoisoindol-2-yl)-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22790739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).