tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate

C17H24F3NO6 — CID 143553257

IUPACtert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(C(=O)OC(C)(C)C)[nH]1.CCOC=O
InChIInChI=1S/C14H18F3NO4.C3H6O2/c1-5-21-10(19)7-8-6-9(14(15,16)17)11(18-8)12(20)22-13(2,3)4;1-2-5-3-4/h6,18H,5,7H2,1-4H3;3H,2H2,1H3
InChIKeyWMHWGAIQVVIYII-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate

tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate (PubChem CID 143553257) has the molecular formula C17H24F3NO6 and a molecular weight of 395.37 g/mol. Its IUPAC name is tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate.

Molecular Properties

Compound Nametert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate
PubChem CID143553257
Molecular FormulaC17H24F3NO6
Molecular Weight395.37 g/mol
Exact Mass395.16
IUPAC Nametert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(C(=O)OC(C)(C)C)[nH]1.CCOC=O
InChIInChI=1S/C14H18F3NO4.C3H6O2/c1-5-21-10(19)7-8-6-9(14(15,16)17)11(18-8)12(20)22-13(2,3)4;1-2-5-3-4/h6,18H,5,7H2,1-4H3;3H,2H2,1H3
InChIKeyWMHWGAIQVVIYII-UHFFFAOYSA-N
XLogP3.27
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
CID 143553288
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl 2-[4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 133093261
tert-butyl 5-aminopyrazine-2-carboxylate;ethyl formate
CID 158116533
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
ethyl 2-[4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134662070
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate?
The IUPAC name of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate (CID 143553257) is tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate.
What is the SMILES notation for tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate?
The canonical SMILES for tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate is CCOC(=O)Cc1cc(C(F)(F)F)c(C(=O)OC(C)(C)C)[nH]1.CCOC=O.
What is the InChIKey of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate?
The InChIKey is WMHWGAIQVVIYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4.C3H6O2/c1-5-21-10(19)7-8-6-9(14(15,16)17)11(18-8)12(20)22-13(2,3)4;1-2-5-3-4/h6,18H,5,7H2,1-4H3;3H,2H2,1H3.
What are the key properties of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate?
tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate has a molecular weight of 395.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate is sourced from PubChem (CID 143553257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).