(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-enoic acid

C17H13F3N2O6 — CID 22812136

About (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-enoic acid

(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-enoic acid (PubChem CID 22812136) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is (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-enoic acid.

Molecular Properties

• Compound Name: (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-enoic acid
• PubChem CID: 22812136
• Molecular Formula: C17H13F3N2O6
• Molecular Weight: 398.29 g/mol
• Exact Mass: 398.07
• IUPAC Name: (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-enoic acid
• SMILES: C=C(COC(=O)C(F)(F)F)[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21
• InChI: InChI=1S/C17H13F3N2O6/c1-8(7-27-16(26)17(18,19)20)11(15(24)25)22-13(23)10-14(22)28-12(21-10)9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,24,25)/t10?,11-,14?/m1/s1
• InChIKey: CLKSRWGKHHYPLP-IQLKVPPVSA-N
• XLogP: 1.12
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.29
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-enoic acid?

The IUPAC name of (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-enoic acid (CID 22812136) is (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-enoic acid.

What is the SMILES notation for (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-enoic acid?

The canonical SMILES for (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-enoic acid is C=C(COC(=O)C(F)(F)F)[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21.

What is the InChIKey of (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-enoic acid?

The InChIKey is CLKSRWGKHHYPLP-IQLKVPPVSA-N. The full InChI is InChI=1S/C17H13F3N2O6/c1-8(7-27-16(26)17(18,19)20)11(15(24)25)22-13(23)10-14(22)28-12(21-10)9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,24,25)/t10?,11-,14?/m1/s1.

What are the key properties of (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-enoic acid?

(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-enoic acid has a molecular weight of 398.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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-enoic acid is sourced from PubChem (CID 22812136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).