benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate

C30H23F3N2O6 — CID 54548486

About benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate

benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate (PubChem CID 54548486) has the molecular formula C30H23F3N2O6 and a molecular weight of 564.52 g/mol. Its IUPAC name is benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate.

Molecular Properties

• Compound Name: benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate
• PubChem CID: 54548486
• Molecular Formula: C30H23F3N2O6
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.15
• IUPAC Name: benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate
• SMILES: C=C(COC(=O)C(F)(F)F)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(c3ccccc3)OC21
• InChI: InChI=1S/C30H23F3N2O6/c1-18(17-39-29(38)30(31,32)33)23(35-26(36)22-27(35)41-25(34-22)21-15-9-4-10-16-21)28(37)40-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2/t22?,23-,27?/m1/s1
• InChIKey: ZIFZFPVVTPYOKZ-ZOCBXBDSSA-N
• XLogP: 4.36
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate?

The IUPAC name of benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate (CID 54548486) is benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate.

What is the SMILES notation for benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate?

The canonical SMILES for benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate is C=C(COC(=O)C(F)(F)F)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(c3ccccc3)OC21.

What is the InChIKey of benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate?

The InChIKey is ZIFZFPVVTPYOKZ-ZOCBXBDSSA-N. The full InChI is InChI=1S/C30H23F3N2O6/c1-18(17-39-29(38)30(31,32)33)23(35-26(36)22-27(35)41-25(34-22)21-15-9-4-10-16-21)28(37)40-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2/t22?,23-,27?/m1/s1.

What are the key properties of benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate?

benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate has a molecular weight of 564.52 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[(2,2,2-trifluoroacetyl)oxymethyl]but-3-enoate is sourced from PubChem (CID 54548486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).