(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H12F3N2O7S2- — CID 22867251

IUPAC(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(OS(=O)(=O)C(F)(F)F)CS[C@H]12
InChIInChI=1S/C16H13F3N2O7S2/c17-16(18,19)30(26,27)28-9-7-29-14-11(13(23)21(14)12(9)15(24)25)20-10(22)6-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,20,22)(H,24,25)/p-1/t11-,14-/m1/s1
InChIKeyOJJWUKKKWBZKJB-BXUZGUMPSA-M
MW465.41 g/mol
LogP-0.54
Rot. Bonds6

About (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22867251) has the molecular formula C16H12F3N2O7S2- and a molecular weight of 465.41 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22867251
Molecular FormulaC16H12F3N2O7S2-
Molecular Weight465.41 g/mol
Exact Mass465.00
IUPAC Name(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(OS(=O)(=O)C(F)(F)F)CS[C@H]12
InChIInChI=1S/C16H13F3N2O7S2/c17-16(18,19)30(26,27)28-9-7-29-14-11(13(23)21(14)12(9)15(24)25)20-10(22)6-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,20,22)(H,24,25)/p-1/t11-,14-/m1/s1
InChIKeyOJJWUKKKWBZKJB-BXUZGUMPSA-M
XLogP-0.54
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100990442
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23670477
[methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88625271
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10551476
benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100916446
(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154447180

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22867251) is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(OS(=O)(=O)C(F)(F)F)CS[C@H]12.
What is the InChIKey of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OJJWUKKKWBZKJB-BXUZGUMPSA-M. The full InChI is InChI=1S/C16H13F3N2O7S2/c17-16(18,19)30(26,27)28-9-7-29-14-11(13(23)21(14)12(9)15(24)25)20-10(22)6-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,20,22)(H,24,25)/p-1/t11-,14-/m1/s1.
What are the key properties of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 465.41 g/mol, XLogP of -0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22867251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).