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

C9H9F3N2O6S — CID 57030785

IUPAC(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C9H9F3N2O6S/c10-9(11,12)21(18,19)20-4-2-1-3-5(13)7(15)14(3)6(4)8(16)17/h3,5H,1-2,13H2,(H,16,17)/t3-,5-/m0/s1
InChIKeyBRNARIBQEMHJKR-UCORVYFPSA-N
MW330.24 g/mol
LogP-0.52
Rot. Bonds3

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

(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57030785) has the molecular formula C9H9F3N2O6S and a molecular weight of 330.24 g/mol. Its IUPAC name is (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57030785
Molecular FormulaC9H9F3N2O6S
Molecular Weight330.24 g/mol
Exact Mass330.01
IUPAC Name(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C9H9F3N2O6S/c10-9(11,12)21(18,19)20-4-2-1-3-5(13)7(15)14(3)6(4)8(16)17/h3,5H,1-2,13H2,(H,16,17)/t3-,5-/m0/s1
InChIKeyBRNARIBQEMHJKR-UCORVYFPSA-N
XLogP-0.52
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 57435555
(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57357645
(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58430297
7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87653273
7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 77335900
(6R,7S)-7-amino-3-methoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15712683
(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56614451
[(7S)-2-acetyl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl] trifluoromethanesulfonate
CID 59541611
(6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87390814
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
(6R,7S)-7-amino-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-piperidin-4-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67674963
(6R,7S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10551476

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57030785) is (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)CC[C@@H]12.
What is the InChIKey of (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BRNARIBQEMHJKR-UCORVYFPSA-N. The full InChI is InChI=1S/C9H9F3N2O6S/c10-9(11,12)21(18,19)20-4-2-1-3-5(13)7(15)14(3)6(4)8(16)17/h3,5H,1-2,13H2,(H,16,17)/t3-,5-/m0/s1.
What are the key properties of (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 330.24 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57030785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).