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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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).