tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate

C18H21F3N2O7S — CID 167591687

IUPACtert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCCc1c(C2=CCN(C(=O)OC(C)(C)C)C2)ccc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C18H21F3N2O7S/c1-5-12-13(11-8-9-22(10-11)16(24)29-17(2,3)4)6-7-14(15(12)23(25)26)30-31(27,28)18(19,20)21/h6-8H,5,9-10H2,1-4H3
InChIKeyWPLOOCQBNZSNHN-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 167591687) has the molecular formula C18H21F3N2O7S and a molecular weight of 466.43 g/mol. Its IUPAC name is tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID167591687
Molecular FormulaC18H21F3N2O7S
Molecular Weight466.43 g/mol
Exact Mass466.10
IUPAC Nametert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCCc1c(C2=CCN(C(=O)OC(C)(C)C)C2)ccc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C18H21F3N2O7S/c1-5-12-13(11-8-9-22(10-11)16(24)29-17(2,3)4)6-7-14(15(12)23(25)26)30-31(27,28)18(19,20)21/h6-8H,5,9-10H2,1-4H3
InChIKeyWPLOOCQBNZSNHN-UHFFFAOYSA-N
XLogP4.02
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174385580
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
CID 175703009
tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 134348949
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 159836864
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
(4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate
CID 155731643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 167591687) is tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate is CCc1c(C2=CCN(C(=O)OC(C)(C)C)C2)ccc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is WPLOOCQBNZSNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O7S/c1-5-12-13(11-8-9-22(10-11)16(24)29-17(2,3)4)6-7-14(15(12)23(25)26)30-31(27,28)18(19,20)21/h6-8H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 466.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 167591687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).