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

C16H17N3O5S — CID 12877730

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

(6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12877730) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 12877730
• Molecular Formula: C16H17N3O5S
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.09
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](C)cc3)[C@H]2SC1
• InChI: InChI=1S/C16H17N3O5S/c1-9(20)24-7-10-8-25-15-12(14(21)19(15)13(10)16(22)23)17-11-3-5-18(2)6-4-11/h3-6,12,15H,7-8H2,1-2H3,(H,22,23)/t12-,15-/m1/s1
• InChIKey: KMICWXQXGJJXDY-IUODEOHRSA-N
• XLogP: -1.23
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.40
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12877730) is (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](C)cc3)[C@H]2SC1.

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

The InChIKey is KMICWXQXGJJXDY-IUODEOHRSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-9(20)24-7-10-8-25-15-12(14(21)19(15)13(10)16(22)23)17-11-3-5-18(2)6-4-11/h3-6,12,15H,7-8H2,1-2H3,(H,22,23)/t12-,15-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 363.40 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12877730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).