2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate

C13H11F3NO3- — CID 152760268

IUPAC2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
SMILESO=C([O-])CC1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-2-1-3-10(7-9)17-5-4-8(12(17)20)6-11(18)19/h1-3,7-8H,4-6H2,(H,18,19)/p-1
InChIKeyXGTJYJSWLHCORW-UHFFFAOYSA-M
MW286.23 g/mol
LogP1.20
Rot. Bonds3

About 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate

2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate (PubChem CID 152760268) has the molecular formula C13H11F3NO3- and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
PubChem CID152760268
Molecular FormulaC13H11F3NO3-
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Name2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
SMILESO=C([O-])CC1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-2-1-3-10(7-9)17-5-4-8(12(17)20)6-11(18)19/h1-3,7-8H,4-6H2,(H,18,19)/p-1
InChIKeyXGTJYJSWLHCORW-UHFFFAOYSA-M
XLogP1.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962
3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 140976510
(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93331629
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4608305
[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10949941
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The IUPAC name of 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate (CID 152760268) is 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate is O=C([O-])CC1CCN(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The InChIKey is XGTJYJSWLHCORW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)9-2-1-3-10(7-9)17-5-4-8(12(17)20)6-11(18)19/h1-3,7-8H,4-6H2,(H,18,19)/p-1.
What are the key properties of 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate has a molecular weight of 286.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 152760268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).