(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

C20H18F3N3O8S — CID 67720168

About (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

(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 (PubChem CID 67720168) has the molecular formula C20H18F3N3O8S and a molecular weight of 517.44 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67720168
• Molecular Formula: C20H18F3N3O8S
• Molecular Weight: 517.44 g/mol
• Exact Mass: 517.08
• IUPAC Name: (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
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(c4ccc(O)c(O)c4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H17N3O6S.C2HF3O2/c19-13-16(25)21-14(18(26)27)9(7-28-17(13)21)5-8-3-4-20(15(8)24)10-1-2-11(22)12(23)6-10;3-2(4,5)1(6)7/h1-2,5-6,13,17,22-23H,3-4,7,19H2,(H,26,27);(H,6,7)/b8-5+;/t13-,17-;/m1./s1
• InChIKey: AWXQOQGKRQYONT-XCHHMPSOSA-N
• XLogP: 0.98
• TPSA: 181.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(c4ccc(O)c(O)c4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of (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?

The InChIKey is AWXQOQGKRQYONT-XCHHMPSOSA-N. The full InChI is InChI=1S/C18H17N3O6S.C2HF3O2/c19-13-16(25)21-14(18(26)27)9(7-28-17(13)21)5-8-3-4-20(15(8)24)10-1-2-11(22)12(23)6-10;3-2(4,5)1(6)7/h1-2,5-6,13,17,22-23H,3-4,7,19H2,(H,26,27);(H,6,7)/b8-5+;/t13-,17-;/m1./s1.

What are the key properties of (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?

(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 has a molecular weight of 517.44 g/mol, XLogP of 0.98, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67720168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).