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

C9H10N2O6S — CID 88729546

IUPAC(6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OOC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C9H10N2O6S/c1-3(12)16-17-4-2-18-8-5(10)7(13)11(8)6(4)9(14)15/h5,8H,2,10H2,1H3,(H,14,15)/t5-,8-/m1/s1
InChIKeyJXKYMBVCOBWXSY-SVGQVSJJSA-N
MW274.25 g/mol
LogP-0.98
Rot. Bonds3

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

(6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88729546) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88729546
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name(6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OOC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C9H10N2O6S/c1-3(12)16-17-4-2-18-8-5(10)7(13)11(8)6(4)9(14)15/h5,8H,2,10H2,1H3,(H,14,15)/t5-,8-/m1/s1
InChIKeyJXKYMBVCOBWXSY-SVGQVSJJSA-N
XLogP-0.98
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(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
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56979495
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88729546) is (6R,7R)-3-acetylperoxy-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-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OOC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JXKYMBVCOBWXSY-SVGQVSJJSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-3(12)16-17-4-2-18-8-5(10)7(13)11(8)6(4)9(14)15/h5,8H,2,10H2,1H3,(H,14,15)/t5-,8-/m1/s1.
What are the key properties of (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 274.25 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88729546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).