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

C13H19ClN2O8S — CID 131711216

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

(6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride (PubChem CID 131711216) has the molecular formula C13H19ClN2O8S and a molecular weight of 398.82 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride
• PubChem CID: 131711216
• Molecular Formula: C13H19ClN2O8S
• Molecular Weight: 398.82 g/mol
• Exact Mass: 398.06
• IUPAC Name: (6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride
• SMILES: COC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.Cl.O=C(O)C1COCCO1
• InChI: InChI=1S/C8H10N2O4S.C5H8O4.ClH/c1-14-3-2-15-7-4(9)6(11)10(7)5(3)8(12)13;6-5(7)4-3-8-1-2-9-4;/h4,7H,2,9H2,1H3,(H,12,13);4H,1-3H2,(H,6,7);1H/t4-,7-;;/m1../s1
• InChIKey: KUJHFHRXTLRHEV-GVCTYKLZSA-N
• XLogP: -0.92
• TPSA: 148.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.82
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride (CID 131711216) is (6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride.

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

The canonical SMILES for (6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride is COC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.Cl.O=C(O)C1COCCO1.

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

The InChIKey is KUJHFHRXTLRHEV-GVCTYKLZSA-N. The full InChI is InChI=1S/C8H10N2O4S.C5H8O4.ClH/c1-14-3-2-15-7-4(9)6(11)10(7)5(3)8(12)13;6-5(7)4-3-8-1-2-9-4;/h4,7H,2,9H2,1H3,(H,12,13);4H,1-3H2,(H,6,7);1H/t4-,7-;;/m1../s1.

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

(6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride has a molecular weight of 398.82 g/mol, XLogP of -0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1,4-dioxane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 131711216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).