benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate

C27H30F3N3O6S — CID 139787083

About benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate

benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate (PubChem CID 139787083) has the molecular formula C27H30F3N3O6S and a molecular weight of 581.61 g/mol. Its IUPAC name is benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate
• PubChem CID: 139787083
• Molecular Formula: C27H30F3N3O6S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.18
• IUPAC Name: benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(/C=C3\CCCN(CC(F)(F)F)C3=O)CS[C@H]12
• InChI: InChI=1S/C27H30F3N3O6S/c1-26(2,3)39-25(37)31-19-22(35)33-20(24(36)38-13-16-8-5-4-6-9-16)18(14-40-23(19)33)12-17-10-7-11-32(21(17)34)15-27(28,29)30/h4-6,8-9,12,19,23H,7,10-11,13-15H2,1-3H3,(H,31,37)/b17-12+/t19-,23-/m1/s1
• InChIKey: CRVKFJIBTKZVQK-GZALRARUSA-N
• XLogP: 3.90
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate?

The IUPAC name of benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate (CID 139787083) is benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate.

What is the SMILES notation for benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate?

The canonical SMILES for benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(/C=C3\CCCN(CC(F)(F)F)C3=O)CS[C@H]12.

What is the InChIKey of benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate?

The InChIKey is CRVKFJIBTKZVQK-GZALRARUSA-N. The full InChI is InChI=1S/C27H30F3N3O6S/c1-26(2,3)39-25(37)31-19-22(35)33-20(24(36)38-13-16-8-5-4-6-9-16)18(14-40-23(19)33)12-17-10-7-11-32(21(17)34)15-27(28,29)30/h4-6,8-9,12,19,23H,7,10-11,13-15H2,1-3H3,(H,31,37)/b17-12+/t19-,23-/m1/s1.

What are the key properties of benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate?

benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate has a molecular weight of 581.61 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylate is sourced from PubChem (CID 139787083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).