(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H15FN2O6S — CID 14829540

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccccc3F)[C@H]2SC1
InChIInChI=1S/C17H15FN2O6S/c1-8(21)26-6-9-7-27-16-12(15(23)20(16)13(9)17(24)25)19-14(22)10-4-2-3-5-11(10)18/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/t12-,16-/m1/s1
InChIKeyYTGHOZCLARAFPJ-MLGOLLRUSA-N
MW394.38 g/mol
LogP0.74
Rot. Bonds5

About (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14829540) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID14829540
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccccc3F)[C@H]2SC1
InChIInChI=1S/C17H15FN2O6S/c1-8(21)26-6-9-7-27-16-12(15(23)20(16)13(9)17(24)25)19-14(22)10-4-2-3-5-11(10)18/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/t12-,16-/m1/s1
InChIKeyYTGHOZCLARAFPJ-MLGOLLRUSA-N
XLogP0.74
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(6R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633183
(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 27521831
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
3-(acetyloxymethyl)-7-[(2-methyl-3-phenylprop-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72816978
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51570568
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4552934
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(thiophen-2-ylmethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794671

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14829540) is (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccccc3F)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YTGHOZCLARAFPJ-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c1-8(21)26-6-9-7-27-16-12(15(23)20(16)13(9)17(24)25)19-14(22)10-4-2-3-5-11(10)18/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/t12-,16-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14829540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).