(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H12F3N2O7S2- — CID 154447180

IUPAC(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1S[C@@H]2CC(=O)N2C(C(=O)[O-])=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O7S2/c17-16(18,19)30(26,27)28-13-12(15(24)25)21-10(23)7-11(21)29-14(13)20-9(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
InChIKeyHZDBDYDPBMROGB-YNODCEANSA-M
MW465.41 g/mol
LogP-0.20
Rot. Bonds6

About (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154447180) has the molecular formula C16H12F3N2O7S2- and a molecular weight of 465.41 g/mol. Its IUPAC name is (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154447180
Molecular FormulaC16H12F3N2O7S2-
Molecular Weight465.41 g/mol
Exact Mass465.00
IUPAC Name(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1S[C@@H]2CC(=O)N2C(C(=O)[O-])=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O7S2/c17-16(18,19)30(26,27)28-13-12(15(24)25)21-10(23)7-11(21)29-14(13)20-9(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
InChIKeyHZDBDYDPBMROGB-YNODCEANSA-M
XLogP-0.20
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 ≤ 5-0.20
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

benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174274282
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22867251
(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10551476
sodium (5S)-7-oxo-3-(phenylmethoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530082
[(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174275564
(6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154451772
benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154422763
sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70531470
(6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70185705
N-(4-oxocyclohexyl)-2-phenylacetamide
CID 43652835
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797898

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154447180) is (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)NC1S[C@@H]2CC(=O)N2C(C(=O)[O-])=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HZDBDYDPBMROGB-YNODCEANSA-M. The full InChI is InChI=1S/C16H13F3N2O7S2/c17-16(18,19)30(26,27)28-13-12(15(24)25)21-10(23)7-11(21)29-14(13)20-9(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)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R)-8-oxo-4-[(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 -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154447180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).