2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C18H16Cl3N3O8S — CID 70634549

About 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 70634549) has the molecular formula C18H16Cl3N3O8S and a molecular weight of 540.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 70634549
• Molecular Formula: C18H16Cl3N3O8S
• Molecular Weight: 540.77 g/mol
• Exact Mass: 538.97
• IUPAC Name: 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=C1CS(=O)[C@@H]2C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C18H16Cl3N3O8S/c1-9-7-33(30)15-12(14(25)23(15)13(9)16(26)32-8-18(19,20)21)22-17(27)31-6-10-2-4-11(5-3-10)24(28)29/h2-5,12-13,15H,1,6-8H2,(H,22,27)/t12?,13?,15-,33?/m1/s1
• InChIKey: YXNLHOIVZVJSJL-QGOYQSTNSA-N
• XLogP: 1.96
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.77
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 70634549) is 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@@H]2C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is YXNLHOIVZVJSJL-QGOYQSTNSA-N. The full InChI is InChI=1S/C18H16Cl3N3O8S/c1-9-7-33(30)15-12(14(25)23(15)13(9)16(26)32-8-18(19,20)21)22-17(27)31-6-10-2-4-11(5-3-10)24(28)29/h2-5,12-13,15H,1,6-8H2,(H,22,27)/t12?,13?,15-,33?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 540.77 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 70634549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).