(6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H12N2O7S — CID 18654279

About (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18654279) has the molecular formula C13H12N2O7S and a molecular weight of 340.31 g/mol. Its IUPAC name is (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18654279
• Molecular Formula: C13H12N2O7S
• Molecular Weight: 340.31 g/mol
• Exact Mass: 340.04
• IUPAC Name: (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OC1(C2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C(=O)CC1=O
• InChI: InChI=1S/C13H12N2O7S/c1-4(16)22-13(6(17)2-7(13)18)5-3-23-11-8(14)10(19)15(11)9(5)12(20)21/h8,11H,2-3,14H2,1H3,(H,20,21)/t8-,11-/m1/s1
• InChIKey: CLYMYORZKDSYID-LDYMZIIASA-N
• XLogP: -1.59
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.31
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18654279) is (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OC1(C2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C(=O)CC1=O.

What is the InChIKey of (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CLYMYORZKDSYID-LDYMZIIASA-N. The full InChI is InChI=1S/C13H12N2O7S/c1-4(16)22-13(6(17)2-7(13)18)5-3-23-11-8(14)10(19)15(11)9(5)12(20)21/h8,11H,2-3,14H2,1H3,(H,20,21)/t8-,11-/m1/s1.

What are the key properties of (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 340.31 g/mol, XLogP of -1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18654279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).