2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid

C17H21F4NO2 — CID 138716275

IUPAC2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cc(F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C17H21F4NO2/c1-3-16(4-2,15(23)24)14-6-5-13(22-14)10-7-11(17(19,20)21)9-12(18)8-10/h7-9,13-14,22H,3-6H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyMHDIZIFGAAAXTG-UONOGXRCSA-N
MW347.35 g/mol
LogP4.53
Rot. Bonds5

About 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid

2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 138716275) has the molecular formula C17H21F4NO2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid
PubChem CID138716275
Molecular FormulaC17H21F4NO2
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cc(F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C17H21F4NO2/c1-3-16(4-2,15(23)24)14-6-5-13(22-14)10-7-11(17(19,20)21)9-12(18)8-10/h7-9,13-14,22H,3-6H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyMHDIZIFGAAAXTG-UONOGXRCSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid
CID 115350952
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylbutanamide
CID 138716656
(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171196840
2-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrrolidine
CID 144649311
2-[5-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 138494332
2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138716355
3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
CID 115351224
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188276
(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 144785628
(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidine
CID 138487672
4-[(5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]-4-methylpentan-1-ol
CID 155132828
(4S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691968

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid (CID 138716275) is 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid is CCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cc(F)cc(C(F)(F)F)c2)N1.
What is the InChIKey of 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid?
The InChIKey is MHDIZIFGAAAXTG-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21F4NO2/c1-3-16(4-2,15(23)24)14-6-5-13(22-14)10-7-11(17(19,20)21)9-12(18)8-10/h7-9,13-14,22H,3-6H2,1-2H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid?
2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 347.35 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138716275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).