[(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate

C15H15F3N2O6S — CID 58473121

IUPAC[(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate
SMILESCc1cc(C(=O)N2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H15F3N2O6S/c1-8-4-12(13(20(22)23)5-9(8)2)14(21)19-7-11(6-10(19)3)26-27(24,25)15(16,17)18/h4-5,7,10H,6H2,1-3H3/t10-/m1/s1
InChIKeyMEUNSQFJLQORKJ-SNVBAGLBSA-N
MW408.35 g/mol
LogP3.15
Rot. Bonds4

About [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate

[(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate (PubChem CID 58473121) has the molecular formula C15H15F3N2O6S and a molecular weight of 408.35 g/mol. Its IUPAC name is [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate
PubChem CID58473121
Molecular FormulaC15H15F3N2O6S
Molecular Weight408.35 g/mol
Exact Mass408.06
IUPAC Name[(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate
SMILESCc1cc(C(=O)N2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H15F3N2O6S/c1-8-4-12(13(20(22)23)5-9(8)2)14(21)19-7-11(6-10(19)3)26-27(24,25)15(16,17)18/h4-5,7,10H,6H2,1-3H3/t10-/m1/s1
InChIKeyMEUNSQFJLQORKJ-SNVBAGLBSA-N
XLogP3.15
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate (CID 58473121) is [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate is Cc1cc(C(=O)N2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]2C)c([N+](=O)[O-])cc1C.
What is the InChIKey of [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate?
The InChIKey is MEUNSQFJLQORKJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15F3N2O6S/c1-8-4-12(13(20(22)23)5-9(8)2)14(21)19-7-11(6-10(19)3)26-27(24,25)15(16,17)18/h4-5,7,10H,6H2,1-3H3/t10-/m1/s1.
What are the key properties of [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate?
[(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate has a molecular weight of 408.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4,5-dimethyl-2-nitrobenzoyl)-2-methyl-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58473121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).