acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H21N3O9S — CID 70625332

About acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70625332) has the molecular formula C20H21N3O9S and a molecular weight of 479.47 g/mol. Its IUPAC name is acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70625332
• Molecular Formula: C20H21N3O9S
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.10
• IUPAC Name: acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCOC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)Cn3ccc(=O)cc3)C(=O)N12
• InChI: InChI=1S/C20H21N3O9S/c1-11(24)30-8-13-9-33-19-16(21-15(27)7-22-5-3-14(26)4-6-22)18(28)23(19)17(13)20(29)32-10-31-12(2)25/h3-6,16,19H,7-10H2,1-2H3,(H,21,27)/t16-,19-/m1/s1
• InChIKey: NHRNXSUTJLIJON-VQIMIIECSA-N
• XLogP: -0.87
• TPSA: 150.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70625332) is acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCOC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)Cn3ccc(=O)cc3)C(=O)N12.

What is the InChIKey of acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NHRNXSUTJLIJON-VQIMIIECSA-N. The full InChI is InChI=1S/C20H21N3O9S/c1-11(24)30-8-13-9-33-19-16(21-15(27)7-22-5-3-14(26)4-6-22)18(28)23(19)17(13)20(29)32-10-31-12(2)25/h3-6,16,19H,7-10H2,1-2H3,(H,21,27)/t16-,19-/m1/s1.

What are the key properties of acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 479.47 g/mol, XLogP of -0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70625332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).