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

C12H13F3N2O7S — CID 45074788

IUPAC3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O5S.C2HF3O2/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16;3-2(4,5)1(6)7/h6,9H,2-3,11H2,1H3,(H,15,16);(H,6,7)
InChIKeyKAEJNMULVBKGJZ-UHFFFAOYSA-N
MW386.30 g/mol
LogP-0.24
Rot. Bonds3

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

3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 45074788) has the molecular formula C12H13F3N2O7S and a molecular weight of 386.30 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID45074788
Molecular FormulaC12H13F3N2O7S
Molecular Weight386.30 g/mol
Exact Mass386.04
IUPAC Name3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O5S.C2HF3O2/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16;3-2(4,5)1(6)7/h6,9H,2-3,11H2,1H3,(H,15,16);(H,6,7)
InChIKeyKAEJNMULVBKGJZ-UHFFFAOYSA-N
XLogP-0.24
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 45074788) is 3-(acetyloxymethyl)-7-amino-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 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KAEJNMULVBKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S.C2HF3O2/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16;3-2(4,5)1(6)7/h6,9H,2-3,11H2,1H3,(H,15,16);(H,6,7).
What are the key properties of 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(acetyloxymethyl)-7-amino-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 386.30 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-amino-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 45074788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).