ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C15H18F3NO2 — CID 114486741

IUPACethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-3-21-13(20)12-8-19-9-14(12,2)10-6-4-5-7-11(10)15(16,17)18/h4-7,12,19H,3,8-9H2,1-2H3
InChIKeyHJTWNGXLSKBZBZ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.75
Rot. Bonds3

About ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 114486741) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID114486741
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nameethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-3-21-13(20)12-8-19-9-14(12,2)10-6-4-5-7-11(10)15(16,17)18/h4-7,12,19H,3,8-9H2,1-2H3
InChIKeyHJTWNGXLSKBZBZ-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate
CID 114486700
ethyl 4-ethyl-4-(2-fluorophenyl)pyrrolidine-3-carboxylate
CID 114486764
ethyl 4-methyl-4-(3-methylpyrazin-2-yl)pyrrolidine-3-carboxylate
CID 114080486
ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114834625
ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate
CID 57044445
(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid
CID 59680952
ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate
CID 114486738
2,3-dimethyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 62353196
ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
CID 162405344
2-ethyl-3-methyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 55063141
ethyl 2-[3-hydroxy-2-oxo-7-(trifluoromethyl)-1H-indol-3-yl]-2-iminoacetate
CID 123507982

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 114486741) is ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CNCC1(C)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is HJTWNGXLSKBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-3-21-13(20)12-8-19-9-14(12,2)10-6-4-5-7-11(10)15(16,17)18/h4-7,12,19H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 114486741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).