benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H20Cl3N3O7S — CID 88643770

About benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88643770) has the molecular formula C19H20Cl3N3O7S and a molecular weight of 540.81 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88643770
• Molecular Formula: C19H20Cl3N3O7S
• Molecular Weight: 540.81 g/mol
• Exact Mass: 539.01
• IUPAC Name: benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@](NC=O)(NC(=O)OCC(Cl)(Cl)Cl)[C@H]2S1=O
• InChI: InChI=1S/C19H20Cl3N3O7S/c1-17(2)12(13(27)31-8-11-6-4-3-5-7-11)25-14(28)19(23-10-26,15(25)33(17)30)24-16(29)32-9-18(20,21)22/h3-7,10,12,15H,8-9H2,1-2H3,(H,23,26)(H,24,29)/t12-,15+,19+,33?/m0/s1
• InChIKey: UFFILVKKMUOCBY-NPUDIYLOSA-N
• XLogP: 1.35
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.81
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88643770) is benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@](NC=O)(NC(=O)OCC(Cl)(Cl)Cl)[C@H]2S1=O.

What is the InChIKey of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UFFILVKKMUOCBY-NPUDIYLOSA-N. The full InChI is InChI=1S/C19H20Cl3N3O7S/c1-17(2)12(13(27)31-8-11-6-4-3-5-7-11)25-14(28)19(23-10-26,15(25)33(17)30)24-16(29)32-9-18(20,21)22/h3-7,10,12,15H,8-9H2,1-2H3,(H,23,26)(H,24,29)/t12-,15+,19+,33?/m0/s1.

What are the key properties of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 540.81 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88643770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).