(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

C21H21F3N4O6S — CID 67669280

About (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

(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 (PubChem CID 67669280) has the molecular formula C21H21F3N4O6S and a molecular weight of 514.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67669280
• Molecular Formula: C21H21F3N4O6S
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.11
• IUPAC Name: (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
• SMILES: C[n+]1ccc(CN2CC/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
• InChI: InChI=1S/C19H20N4O4S.C2HF3O2/c1-21-5-2-11(3-6-21)9-22-7-4-12(16(22)24)8-13-10-28-18-14(20)17(25)23(18)15(13)19(26)27;3-2(4,5)1(6)7/h2-3,5-6,8,14,18H,4,7,9-10,20H2,1H3;(H,6,7)/b12-8+;/t14-,18-;/m1./s1
• InChIKey: ZLIYCIPIXXHSRZ-VSWGISEKSA-N
• XLogP: -0.95
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[n+]1ccc(CN2CC/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-[(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?

The InChIKey is ZLIYCIPIXXHSRZ-VSWGISEKSA-N. The full InChI is InChI=1S/C19H20N4O4S.C2HF3O2/c1-21-5-2-11(3-6-21)9-22-7-4-12(16(22)24)8-13-10-28-18-14(20)17(25)23(18)15(13)19(26)27;3-2(4,5)1(6)7/h2-3,5-6,8,14,18H,4,7,9-10,20H2,1H3;(H,6,7)/b12-8+;/t14-,18-;/m1./s1.

What are the key properties of (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?

(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 has a molecular weight of 514.48 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67669280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).