(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

C17H17F3N2O7S — CID 67856603

IUPAC(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
SMILESCOc1ccc(OCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2O5S.C2HF3O2/c1-21-9-2-4-10(5-3-9)22-6-8-7-23-14-11(16)13(18)17(14)12(8)15(19)20;3-2(4,5)1(6)7/h2-5,11,14H,6-7,16H2,1H3,(H,19,20);(H,6,7)/t11?,14-;/m1./s1
InChIKeyWETRMMMHRMQRSH-RVFDVJBWSA-N
MW450.39 g/mol
LogP1.29
Rot. Bonds5

About (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

(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 (PubChem CID 67856603) has the molecular formula C17H17F3N2O7S and a molecular weight of 450.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67856603
Molecular FormulaC17H17F3N2O7S
Molecular Weight450.39 g/mol
Exact Mass450.07
IUPAC Name(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
SMILESCOc1ccc(OCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2O5S.C2HF3O2/c1-21-9-2-4-10(5-3-9)22-6-8-7-23-14-11(16)13(18)17(14)12(8)15(19)20;3-2(4,5)1(6)7/h2-5,11,14H,6-7,16H2,1H3,(H,19,20);(H,6,7)/t11?,14-;/m1./s1
InChIKeyWETRMMMHRMQRSH-RVFDVJBWSA-N
XLogP1.29
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(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
(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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
(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-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70606093
[(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,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is WETRMMMHRMQRSH-RVFDVJBWSA-N. The full InChI is InChI=1S/C15H16N2O5S.C2HF3O2/c1-21-9-2-4-10(5-3-9)22-6-8-7-23-14-11(16)13(18)17(14)12(8)15(19)20;3-2(4,5)1(6)7/h2-5,11,14H,6-7,16H2,1H3,(H,19,20);(H,6,7)/t11?,14-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 450.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67856603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).