(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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

C21H19F3N4O7S — CID 67722910

IUPAC(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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
SMILESNC(=O)c1ccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](N)[C@H]4SC3)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O5S.C2HF3O2/c20-13-17(26)23-14(19(27)28)11(8-29-18(13)23)7-10-5-6-22(16(10)25)12-3-1-9(2-4-12)15(21)24;3-2(4,5)1(6)7/h1-4,7,13,18H,5-6,8,20H2,(H2,21,24)(H,27,28);(H,6,7)/b10-7+;/t13-,18-;/m1./s1
InChIKeyPWGFALIUZKGRQB-NQERWFNGSA-N
MW528.47 g/mol
LogP0.66
Rot. Bonds4

About (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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

(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 (PubChem CID 67722910) has the molecular formula C21H19F3N4O7S and a molecular weight of 528.47 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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
PubChem CID67722910
Molecular FormulaC21H19F3N4O7S
Molecular Weight528.47 g/mol
Exact Mass528.09
IUPAC Name(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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
SMILESNC(=O)c1ccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](N)[C@H]4SC3)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O5S.C2HF3O2/c20-13-17(26)23-14(19(27)28)11(8-29-18(13)23)7-10-5-6-22(16(10)25)12-3-1-9(2-4-12)15(21)24;3-2(4,5)1(6)7/h1-4,7,13,18H,5-6,8,20H2,(H2,21,24)(H,27,28);(H,6,7)/b10-7+;/t13-,18-;/m1./s1
InChIKeyPWGFALIUZKGRQB-NQERWFNGSA-N
XLogP0.66
TPSA184.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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?
The IUPAC name of (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 67722910) is (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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.
What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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?
The canonical SMILES for (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 is NC(=O)c1ccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](N)[C@H]4SC3)C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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?
The InChIKey is PWGFALIUZKGRQB-NQERWFNGSA-N. The full InChI is InChI=1S/C19H18N4O5S.C2HF3O2/c20-13-17(26)23-14(19(27)28)11(8-29-18(13)23)7-10-5-6-22(16(10)25)12-3-1-9(2-4-12)15(21)24;3-2(4,5)1(6)7/h1-4,7,13,18H,5-6,8,20H2,(H2,21,24)(H,27,28);(H,6,7)/b10-7+;/t13-,18-;/m1./s1.
What are the key properties of (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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?
(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 has a molecular weight of 528.47 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-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 is sourced from PubChem (CID 67722910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).