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

C13H15Cl3N6O4S — CID 154283915

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

2,2,2-trichloroethyl (5R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 154283915) has the molecular formula C13H15Cl3N6O4S and a molecular weight of 457.73 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5R)-3,3-dimethyl-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)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 154283915
• Molecular Formula: C13H15Cl3N6O4S
• Molecular Weight: 457.73 g/mol
• Exact Mass: 455.99
• IUPAC Name: 2,2,2-trichloroethyl (5R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C13H15Cl3N6O4S/c1-12(2)8(11(25)26-4-13(14,15)16)22-9(24)7(10(22)27-12)18-6(23)3-21-5-17-19-20-21/h5,7-8,10H,3-4H2,1-2H3,(H,18,23)/t7?,8?,10-/m1/s1
• InChIKey: MWEJTLDZMKSIOZ-SFVIPPHHSA-N
• XLogP: 0.13
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.73
LogP ≤ 5	0.13
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)-3,3-dimethyl-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)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 154283915) is 2,2,2-trichloroethyl (5R)-3,3-dimethyl-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)-3,3-dimethyl-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)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)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)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is MWEJTLDZMKSIOZ-SFVIPPHHSA-N. The full InChI is InChI=1S/C13H15Cl3N6O4S/c1-12(2)8(11(25)26-4-13(14,15)16)22-9(24)7(10(22)27-12)18-6(23)3-21-5-17-19-20-21/h5,7-8,10H,3-4H2,1-2H3,(H,18,23)/t7?,8?,10-/m1/s1.

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

2,2,2-trichloroethyl (5R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 457.73 g/mol, XLogP of 0.13, 5 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)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 154283915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).