benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H19F3N2O3S — CID 67865487

About benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67865487) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67865487
• Molecular Formula: C23H19F3N2O3S
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.11
• IUPAC Name: benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/C(F)(F)F)CS[C@H]12
• InChI: InChI=1S/C23H19F3N2O3S/c24-23(25,26)12-11-16-13-32-21-17(27)20(29)28(21)18(16)22(30)31-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,17,19,21H,13,27H2/b12-11+/t17-,21-/m1/s1
• InChIKey: XNFPKMDNZRUWIR-BUGVJISQSA-N
• XLogP: 3.93
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67865487) is benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/C(F)(F)F)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XNFPKMDNZRUWIR-BUGVJISQSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c24-23(25,26)12-11-16-13-32-21-17(27)20(29)28(21)18(16)22(30)31-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,17,19,21H,13,27H2/b12-11+/t17-,21-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-8-oxo-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67865487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).