(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H11F6N3O5S — CID 139787100

IUPAC(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(/C=C3/CN(CC(F)(F)F)C3=O)CS[C@H]12
InChIInChI=1S/C15H11F6N3O5S/c16-14(17,18)4-23-2-5(9(23)25)1-6-3-30-11-7(22)10(26)24(11)8(6)12(27)29-13(28)15(19,20)21/h1,7,11H,2-4,22H2/b5-1-/t7-,11-/m1/s1
InChIKeyIKEXKMUYIINPHS-QOIIJFRXSA-N
MW459.32 g/mol
LogP0.45
Rot. Bonds3

About (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139787100) has the molecular formula C15H11F6N3O5S and a molecular weight of 459.32 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID139787100
Molecular FormulaC15H11F6N3O5S
Molecular Weight459.32 g/mol
Exact Mass459.03
IUPAC Name(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(/C=C3/CN(CC(F)(F)F)C3=O)CS[C@H]12
InChIInChI=1S/C15H11F6N3O5S/c16-14(17,18)4-23-2-5(9(23)25)1-6-3-30-11-7(22)10(26)24(11)8(6)12(27)29-13(28)15(19,20)21/h1,7,11H,2-4,22H2/b5-1-/t7-,11-/m1/s1
InChIKeyIKEXKMUYIINPHS-QOIIJFRXSA-N
XLogP0.45
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67845502
(6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 173264915
(6R,7R)-7-methyl-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162547013
(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67670278
(6R,7R)-7-amino-3-[(E)-[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid
CID 67669280
(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10738342
(6R,7R)-7-amino-3-[(E)-[1-(3,4-dihydroxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67720168
phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141320309
(6R,7R)-7-amino-3-[(E)-(1-naphthalen-2-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67720308
benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139787083
(2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173329148
(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819627

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139787100) is (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(/C=C3/CN(CC(F)(F)F)C3=O)CS[C@H]12.
What is the InChIKey of (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is IKEXKMUYIINPHS-QOIIJFRXSA-N. The full InChI is InChI=1S/C15H11F6N3O5S/c16-14(17,18)4-23-2-5(9(23)25)1-6-3-30-11-7(22)10(26)24(11)8(6)12(27)29-13(28)15(19,20)21/h1,7,11H,2-4,22H2/b5-1-/t7-,11-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 459.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (6R,7R)-7-amino-8-oxo-3-[(Z)-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139787100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).