2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid

C16H14F3NO4 — CID 118759406

IUPAC2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)10-3-1-2-9(6-10)15(8-13(22)23)7-12(21)20(14(15)24)11-4-5-11/h1-3,6,11H,4-5,7-8H2,(H,22,23)
InChIKeyYXMHQMXQGPMYAT-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.34
Rot. Bonds4

About 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid

2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 118759406) has the molecular formula C16H14F3NO4 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID118759406
Molecular FormulaC16H14F3NO4
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Name2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)10-3-1-2-9(6-10)15(8-13(22)23)7-12(21)20(14(15)24)11-4-5-11/h1-3,6,11H,4-5,7-8H2,(H,22,23)
InChIKeyYXMHQMXQGPMYAT-UHFFFAOYSA-N
XLogP2.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid
CID 125175768
7-[(5S)-2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic Acid
CID 10173411
7-[2-Oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid
CID 22394742
2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523476
7-[2-Oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid
CID 142071688
7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid
CID 144521852
2-(Diethylcarbamoyl)-2-phenylcyclopropane-1-carboxylic acid
CID 10149268
(3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 26341956
(3S)-1-cyclopropyl-3-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 26341958
(3R)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 26341961
(3R)-1-cyclopropyl-3-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 26341963
1-Cyclopropyl-3-{2-[2-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione
CID 45208792

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid (CID 118759406) is 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O.
What is the InChIKey of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is YXMHQMXQGPMYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c17-16(18,19)10-3-1-2-9(6-10)15(8-13(22)23)7-12(21)20(14(15)24)11-4-5-11/h1-3,6,11H,4-5,7-8H2,(H,22,23).
What are the key properties of 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 341.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118759406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).