(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16F3N3O4S — CID 67845502

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

(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67845502) has the molecular formula C15H16F3N3O4S and a molecular weight of 391.37 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67845502
• Molecular Formula: C15H16F3N3O4S
• Molecular Weight: 391.37 g/mol
• Exact Mass: 391.08
• IUPAC Name: (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCCN(CC(F)(F)F)C3=O)CS[C@H]12
• InChI: InChI=1S/C15H16F3N3O4S/c16-15(17,18)6-20-3-1-2-7(11(20)22)4-8-5-26-13-9(19)12(23)21(13)10(8)14(24)25/h4,9,13H,1-3,5-6,19H2,(H,24,25)/b7-4+/t9-,13-/m1/s1
• InChIKey: KNFDJCSHCDEIIO-IREOPUJRSA-N
• XLogP: 0.68
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.37
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67845502) is (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCCN(CC(F)(F)F)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KNFDJCSHCDEIIO-IREOPUJRSA-N. The full InChI is InChI=1S/C15H16F3N3O4S/c16-15(17,18)6-20-3-1-2-7(11(20)22)4-8-5-26-13-9(19)12(23)21(13)10(8)14(24)25/h4,9,13H,1-3,5-6,19H2,(H,24,25)/b7-4+/t9-,13-/m1/s1.

What are the key properties of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 391.37 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67845502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).