(6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16FN3O4S — CID 67719792

About (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67719792) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67719792
• Molecular Formula: C18H16FN3O4S
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.08
• IUPAC Name: (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(c4ccccc4F)C3=O)CS[C@H]12
• InChI: InChI=1S/C18H16FN3O4S/c19-11-3-1-2-4-12(11)21-6-5-9(15(21)23)7-10-8-27-17-13(20)16(24)22(17)14(10)18(25)26/h1-4,7,13,17H,5-6,8,20H2,(H,25,26)/t13-,17-/m1/s1
• InChIKey: MWGZCLVWXCJQAN-CXAGYDPISA-N
• XLogP: 1.07
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67719792) is (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(c4ccccc4F)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MWGZCLVWXCJQAN-CXAGYDPISA-N. The full InChI is InChI=1S/C18H16FN3O4S/c19-11-3-1-2-4-12(11)21-6-5-9(15(21)23)7-10-8-27-17-13(20)16(24)22(17)14(10)18(25)26/h1-4,7,13,17H,5-6,8,20H2,(H,25,26)/t13-,17-/m1/s1.

What are the key properties of (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 389.41 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).