(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H14F3N3O7S — CID 10551476

IUPAC(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)NC[C@H]12
InChIInChI=1S/C16H14F3N3O7S/c17-16(18,19)30(27,28)29-13-12(15(25)26)22-9(7-20-13)11(14(22)24)21-10(23)6-8-4-2-1-3-5-8/h1-5,9,11,20H,6-7H2,(H,21,23)(H,25,26)/t9-,11+/m1/s1
InChIKeyPTVCLVRGKCDEJP-KOLCDFICSA-N
MW449.36 g/mol
LogP-0.35
Rot. Bonds6

About (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10551476) has the molecular formula C16H14F3N3O7S and a molecular weight of 449.36 g/mol. Its IUPAC name is (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10551476
Molecular FormulaC16H14F3N3O7S
Molecular Weight449.36 g/mol
Exact Mass449.05
IUPAC Name(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)NC[C@H]12
InChIInChI=1S/C16H14F3N3O7S/c17-16(18,19)30(27,28)29-13-12(15(25)26)22-9(7-20-13)11(14(22)24)21-10(23)6-8-4-2-1-3-5-8/h1-5,9,11,20H,6-7H2,(H,21,23)(H,25,26)/t9-,11+/m1/s1
InChIKeyPTVCLVRGKCDEJP-KOLCDFICSA-N
XLogP-0.35
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 100930463
(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102011005
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22867251
[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate
CID 59541611
(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
(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154447180
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
(6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22868873
(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)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10551476) is (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)NC[C@H]12.
What is the InChIKey of (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PTVCLVRGKCDEJP-KOLCDFICSA-N. The full InChI is InChI=1S/C16H14F3N3O7S/c17-16(18,19)30(27,28)29-13-12(15(25)26)22-9(7-20-13)11(14(22)24)21-10(23)6-8-4-2-1-3-5-8/h1-5,9,11,20H,6-7H2,(H,21,23)(H,25,26)/t9-,11+/m1/s1.
What are the key properties of (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 449.36 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10551476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).