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

C14H14BrN3O8S — CID 154410823

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

(6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154410823) has the molecular formula C14H14BrN3O8S and a molecular weight of 464.25 g/mol. Its IUPAC name is (6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154410823
• Molecular Formula: C14H14BrN3O8S
• Molecular Weight: 464.25 g/mol
• Exact Mass: 462.97
• IUPAC Name: (6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)CBr)C(=O)NC1C(=O)N2C(C(=O)O)=C(OC(C)=O)CS[C@H]12
• InChI: InChI=1S/C14H14BrN3O8S/c1-5(19)26-7-4-27-13-9(12(22)18(13)10(7)14(23)24)16-11(21)8(17-25-2)6(20)3-15/h9,13H,3-4H2,1-2H3,(H,16,21)(H,23,24)/t9?,13-/m1/s1
• InChIKey: ZYEXVGCNXMEIPA-WCRCJTMVSA-N
• XLogP: -0.79
• TPSA: 151.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.25
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154410823) is (6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)CBr)C(=O)NC1C(=O)N2C(C(=O)O)=C(OC(C)=O)CS[C@H]12.

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

The InChIKey is ZYEXVGCNXMEIPA-WCRCJTMVSA-N. The full InChI is InChI=1S/C14H14BrN3O8S/c1-5(19)26-7-4-27-13-9(12(22)18(13)10(7)14(23)24)16-11(21)8(17-25-2)6(20)3-15/h9,13H,3-4H2,1-2H3,(H,16,21)(H,23,24)/t9?,13-/m1/s1.

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

(6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 464.25 g/mol, XLogP of -0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-acetyloxy-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154410823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).