2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H14BrCl3N6O4S — CID 70594148

About 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70594148) has the molecular formula C13H14BrCl3N6O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70594148
• Molecular Formula: C13H14BrCl3N6O4S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 533.90
• IUPAC Name: 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(CBr)S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C13H14BrCl3N6O4S/c1-12(3-14)8(11(26)27-4-13(15,16)17)23-9(25)7(10(23)28-12)19-6(24)2-22-5-18-20-21-22/h5,7-8,10H,2-4H2,1H3,(H,19,24)/t7?,8?,10-,12?/m1/s1
• InChIKey: BRRGDWUHYIVXPF-ZDSDHACLSA-N
• XLogP: 0.51
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70594148) is 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(CBr)S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is BRRGDWUHYIVXPF-ZDSDHACLSA-N. The full InChI is InChI=1S/C13H14BrCl3N6O4S/c1-12(3-14)8(11(26)27-4-13(15,16)17)23-9(25)7(10(23)28-12)19-6(24)2-22-5-18-20-21-22/h5,7-8,10H,2-4H2,1H3,(H,19,24)/t7?,8?,10-,12?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70594148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).