tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane

C16H26F3NO5S — CID 172608101

IUPACtert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=CC1C1(C)CC1
InChIInChI=1S/C14H20F3NO5S.C2H6/c1-12(2,3)22-11(19)18-8-9(7-10(18)13(4)5-6-13)23-24(20,21)14(15,16)17;1-2/h7,10H,5-6,8H2,1-4H3;1-2H3
InChIKeyBMEIZMDVEKFTNT-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane

tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane (PubChem CID 172608101) has the molecular formula C16H26F3NO5S and a molecular weight of 401.45 g/mol. Its IUPAC name is tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
PubChem CID172608101
Molecular FormulaC16H26F3NO5S
Molecular Weight401.45 g/mol
Exact Mass401.15
IUPAC Nametert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=CC1C1(C)CC1
InChIInChI=1S/C14H20F3NO5S.C2H6/c1-12(2,3)22-11(19)18-8-9(7-10(18)13(4)5-6-13)23-24(20,21)14(15,16)17;1-2/h7,10H,5-6,8H2,1-4H3;1-2H3
InChIKeyBMEIZMDVEKFTNT-UHFFFAOYSA-N
XLogP4.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123591
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
CID 90767853
2-methylbutan-2-yl (2R)-2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfane
CID 142843146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane (CID 172608101) is tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=CC1C1(C)CC1.
What is the InChIKey of tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane?
The InChIKey is BMEIZMDVEKFTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO5S.C2H6/c1-12(2,3)22-11(19)18-8-9(7-10(18)13(4)5-6-13)23-24(20,21)14(15,16)17;1-2/h7,10H,5-6,8H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane?
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane has a molecular weight of 401.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane is sourced from PubChem (CID 172608101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).