(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

C20H19F3N4O6S — CID 67670278

About (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

(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 (PubChem CID 67670278) has the molecular formula C20H19F3N4O6S and a molecular weight of 500.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67670278
• Molecular Formula: C20H19F3N4O6S
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.10
• IUPAC Name: (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
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(Cc4cccnc4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18N4O4S.C2HF3O2/c19-13-16(24)22-14(18(25)26)12(9-27-17(13)22)6-11-3-5-21(15(11)23)8-10-2-1-4-20-7-10;3-2(4,5)1(6)7/h1-2,4,6-7,13,17H,3,5,8-9,19H2,(H,25,26);(H,6,7)/b11-6+;/t13-,17-;/m1./s1
• InChIKey: AKHLVSZNBHWFMF-UYYSMBRHSA-N
• XLogP: 0.95
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(Cc4cccnc4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of (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?

The InChIKey is AKHLVSZNBHWFMF-UYYSMBRHSA-N. The full InChI is InChI=1S/C18H18N4O4S.C2HF3O2/c19-13-16(24)22-14(18(25)26)12(9-27-17(13)22)6-11-3-5-21(15(11)23)8-10-2-1-4-20-7-10;3-2(4,5)1(6)7/h1-2,4,6-7,13,17H,3,5,8-9,19H2,(H,25,26);(H,6,7)/b11-6+;/t13-,17-;/m1./s1.

What are the key properties of (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?

(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 has a molecular weight of 500.46 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67670278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).