(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H16F3NO6S — CID 57194494

IUPAC(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/C17H16F3NO6S/c1-8(22)13-12-6-9(14(16(24)25)21(12)15(13)23)7-28(26,27)11-4-2-10(3-5-11)17(18,19)20/h2-5,8,12-13,22H,6-7H2,1H3,(H,24,25)/t8-,12+,13+/m1/s1
InChIKeyBZABOVJRWUNLRD-JCOFBHIZSA-N
MW419.38 g/mol
LogP1.43
Rot. Bonds5

About (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57194494) has the molecular formula C17H16F3NO6S and a molecular weight of 419.38 g/mol. Its IUPAC name is (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57194494
Molecular FormulaC17H16F3NO6S
Molecular Weight419.38 g/mol
Exact Mass419.07
IUPAC Name(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/C17H16F3NO6S/c1-8(22)13-12-6-9(14(16(24)25)21(12)15(13)23)7-28(26,27)11-4-2-10(3-5-11)17(18,19)20/h2-5,8,12-13,22H,6-7H2,1H3,(H,24,25)/t8-,12+,13+/m1/s1
InChIKeyBZABOVJRWUNLRD-JCOFBHIZSA-N
XLogP1.43
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(2-aminooxyethylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506661
6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57040305
3-[2-(carbamoylamino)ethylsulfonylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506729
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54028588
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57126279
6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908830
3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506700
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
3-(2-aminosulfanylethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506705

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57194494) is (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]12.
What is the InChIKey of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BZABOVJRWUNLRD-JCOFBHIZSA-N. The full InChI is InChI=1S/C17H16F3NO6S/c1-8(22)13-12-6-9(14(16(24)25)21(12)15(13)23)7-28(26,27)11-4-2-10(3-5-11)17(18,19)20/h2-5,8,12-13,22H,6-7H2,1H3,(H,24,25)/t8-,12+,13+/m1/s1.
What are the key properties of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 419.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57194494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).