(6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C16H14F4N2O6S — CID 67856704

IUPAC(6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(COc3ccc(F)cc3)CS[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13FN2O4S.C2HF3O2/c15-8-1-3-9(4-2-8)21-5-7-6-22-13-10(16)12(18)17(13)11(7)14(19)20;3-2(4,5)1(6)7/h1-4,10,13H,5-6,16H2,(H,19,20);(H,6,7)/t10?,13-;/m0./s1
InChIKeyWXUBIHRCMPMSJO-FOKUGOJKSA-N
MW438.36 g/mol
LogP1.42
Rot. Bonds4

About (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67856704) has the molecular formula C16H14F4N2O6S and a molecular weight of 438.36 g/mol. Its IUPAC name is (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67856704
Molecular FormulaC16H14F4N2O6S
Molecular Weight438.36 g/mol
Exact Mass438.05
IUPAC Name(6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(COc3ccc(F)cc3)CS[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13FN2O4S.C2HF3O2/c15-8-1-3-9(4-2-8)21-5-7-6-22-13-10(16)12(18)17(13)11(7)14(19)20;3-2(4,5)1(6)7/h1-4,10,13H,5-6,16H2,(H,19,20);(H,6,7)/t10?,13-;/m0./s1
InChIKeyWXUBIHRCMPMSJO-FOKUGOJKSA-N
XLogP1.42
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-[(4-methoxyphenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67856603
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70423604
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14138076
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
(6R)-7-amino-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70491940
[(6R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-dimethylsulfanium;bis(trifluoromethanesulfonic acid)
CID 88632845
(6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67895271

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67856704) is (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is NC1C(=O)N2C(C(=O)O)=C(COc3ccc(F)cc3)CS[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WXUBIHRCMPMSJO-FOKUGOJKSA-N. The full InChI is InChI=1S/C14H13FN2O4S.C2HF3O2/c15-8-1-3-9(4-2-8)21-5-7-6-22-13-10(16)12(18)17(13)11(7)14(19)20;3-2(4,5)1(6)7/h1-4,10,13H,5-6,16H2,(H,19,20);(H,6,7)/t10?,13-;/m0./s1.
What are the key properties of (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 438.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-[(4-fluorophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67856704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).