benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C32H32F3N3O6S — CID 85286278

About benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 85286278) has the molecular formula C32H32F3N3O6S and a molecular weight of 643.68 g/mol. Its IUPAC name is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 85286278
• Molecular Formula: C32H32F3N3O6S
• Molecular Weight: 643.68 g/mol
• Exact Mass: 643.20
• IUPAC Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(CC(F)(F)F)C3=O)=CSC12
• InChI: InChI=1S/C32H32F3N3O6S/c1-31(2,3)44-30(42)36-23-27(40)38-24(29(41)43-25(19-10-6-4-7-11-19)20-12-8-5-9-13-20)22(17-45-28(23)38)16-21-14-15-37(26(21)39)18-32(33,34)35/h4-13,16-17,23-25,28H,14-15,18H2,1-3H3,(H,36,42)
• InChIKey: MFKFOBUWYSZBRL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.68
LogP ≤ 5	5.10
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 benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 85286278) is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(CC(F)(F)F)C3=O)=CSC12.

What is the InChIKey of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is MFKFOBUWYSZBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O6S/c1-31(2,3)44-30(42)36-23-27(40)38-24(29(41)43-25(19-10-6-4-7-11-19)20-12-8-5-9-13-20)22(17-45-28(23)38)16-21-14-15-37(26(21)39)18-32(33,34)35/h4-13,16-17,23-25,28H,14-15,18H2,1-3H3,(H,36,42).

What are the key properties of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 643.68 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 85286278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).