4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate

C14H18F3NO5 — CID 143507052

IUPAC4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CO)c(C(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C14H18F3NO5/c1-5-22-12(21)10-9(14(15,16)17)8(7(6-19)18-10)11(20)23-13(2,3)4/h18-19H,5-6H2,1-4H3
InChIKeyCWHHCSWHPQYJDK-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.66
Rot. Bonds4

About 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate (PubChem CID 143507052) has the molecular formula C14H18F3NO5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
PubChem CID143507052
Molecular FormulaC14H18F3NO5
Molecular Weight337.29 g/mol
Exact Mass337.11
IUPAC Name4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CO)c(C(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C14H18F3NO5/c1-5-22-12(21)10-9(14(15,16)17)8(7(6-19)18-10)11(20)23-13(2,3)4/h18-19H,5-6H2,1-4H3
InChIKeyCWHHCSWHPQYJDK-UHFFFAOYSA-N
XLogP2.66
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143804811
4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 174568394
2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143506999
ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143515167
diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate
CID 59030090
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925704
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 5-[[5-ethoxycarbonyl-3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 10812740
2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
CID 142237751
ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135577008
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate (CID 143507052) is 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(CO)c(C(=O)OC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is CWHHCSWHPQYJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO5/c1-5-22-12(21)10-9(14(15,16)17)8(7(6-19)18-10)11(20)23-13(2,3)4/h18-19H,5-6H2,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 337.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 143507052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).