methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate

C16H15F3N2O8S — CID 89403386

IUPACmethyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N2O8S/c1-8-4-11(12(21(24)25)5-9(8)2)14(22)20-7-10(6-13(20)15(23)28-3)29-30(26,27)16(17,18)19/h4-5,7,13H,6H2,1-3H3/t13-/m0/s1
InChIKeyUUIXZSZFERNCLF-ZDUSSCGKSA-N
MW452.36 g/mol
LogP2.31
Rot. Bonds5

About methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate

methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate (PubChem CID 89403386) has the molecular formula C16H15F3N2O8S and a molecular weight of 452.36 g/mol. Its IUPAC name is methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate
PubChem CID89403386
Molecular FormulaC16H15F3N2O8S
Molecular Weight452.36 g/mol
Exact Mass452.05
IUPAC Namemethyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N2O8S/c1-8-4-11(12(21(24)25)5-9(8)2)14(22)20-7-10(6-13(20)15(23)28-3)29-30(26,27)16(17,18)19/h4-5,7,13H,6H2,1-3H3/t13-/m0/s1
InChIKeyUUIXZSZFERNCLF-ZDUSSCGKSA-N
XLogP2.31
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate (CID 89403386) is methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate is COC(=O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is UUIXZSZFERNCLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15F3N2O8S/c1-8-4-11(12(21(24)25)5-9(8)2)14(22)20-7-10(6-13(20)15(23)28-3)29-30(26,27)16(17,18)19/h4-5,7,13H,6H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate?
methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 452.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4,5-dimethyl-2-nitrobenzoyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 89403386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).