(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C10H8ClF3N2O4 — CID 87390658

IUPAC(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(Cl)CCC12
InChIInChI=1S/C10H8ClF3N2O4/c11-3-1-2-4-5(15)7(17)16(4)6(3)8(18)20-9(19)10(12,13)14/h4-5H,1-2,15H2/t4?,5-/m1/s1
InChIKeyXHZOGXASJGSCPL-BRJRFNKRSA-N
MW312.63 g/mol
LogP0.40
Rot. Bonds1

About (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87390658) has the molecular formula C10H8ClF3N2O4 and a molecular weight of 312.63 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID87390658
Molecular FormulaC10H8ClF3N2O4
Molecular Weight312.63 g/mol
Exact Mass312.01
IUPAC Name(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(Cl)CCC12
InChIInChI=1S/C10H8ClF3N2O4/c11-3-1-2-4-5(15)7(17)16(4)6(3)8(18)20-9(19)10(12,13)14/h4-5H,1-2,15H2/t4?,5-/m1/s1
InChIKeyXHZOGXASJGSCPL-BRJRFNKRSA-N
XLogP0.40
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87390658) is (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(Cl)CCC12.
What is the InChIKey of (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is XHZOGXASJGSCPL-BRJRFNKRSA-N. The full InChI is InChI=1S/C10H8ClF3N2O4/c11-3-1-2-4-5(15)7(17)16(4)6(3)8(18)20-9(19)10(12,13)14/h4-5H,1-2,15H2/t4?,5-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 312.63 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87390658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).