ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate

C12H16F3NO3 — CID 23237343

IUPACethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)(c1[nH]c(C)cc1C)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-4-19-9(17)6-11(18,12(13,14)15)10-7(2)5-8(3)16-10/h5,16,18H,4,6H2,1-3H3
InChIKeyJXCZTWRGVDJILF-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.33
Rot. Bonds4

About ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate

ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 23237343) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID23237343
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Nameethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)(c1[nH]c(C)cc1C)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-4-19-9(17)6-11(18,12(13,14)15)10-7(2)5-8(3)16-10/h5,16,18H,4,6H2,1-3H3
InChIKeyJXCZTWRGVDJILF-UHFFFAOYSA-N
XLogP2.33
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-pyrrol-2-yl)butanoate
CID 23237341
2-(1-ethyl-6-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 12272828
2-(1-ethyl-7-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 12272833
ethyl (2R)-2-(5-ethyl-1H-pyrrol-2-yl)-2-hydroxy-2-phenylacetate
CID 53468129
ethyl 4,4,4-trifluoro-3-hydroxy-3-(2-methyl-1H-indol-3-yl)butanoate
CID 23237335
ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101383755
4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 67749702
2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 69194699
2-(4,5-dipentyl-1H-pyrrol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 88716938
ethyl 2-[5-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrrol-2-yl]acetate
CID 141135261
ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methyl-4,7-dihydro-1H-indol-2-yl)butanoate
CID 49871710
ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate
CID 54762242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate (CID 23237343) is ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate is CCOC(=O)CC(O)(c1[nH]c(C)cc1C)C(F)(F)F.
What is the InChIKey of ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is JXCZTWRGVDJILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-4-19-9(17)6-11(18,12(13,14)15)10-7(2)5-8(3)16-10/h5,16,18H,4,6H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 279.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 23237343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).