2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid

C14H14F3NO3 — CID 70944568

IUPAC2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(C2=CC(C(F)(F)F)C=CC=C2)CC1=O
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)11-4-2-1-3-9(5-11)10-6-12(19)18(7-10)8-13(20)21/h1-5,10-11H,6-8H2,(H,20,21)
InChIKeyFKZGFQDLUGCJJL-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.15
Rot. Bonds3

About 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid

2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 70944568) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid
PubChem CID70944568
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(C2=CC(C(F)(F)F)C=CC=C2)CC1=O
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)11-4-2-1-3-9(5-11)10-6-12(19)18(7-10)8-13(20)21/h1-5,10-11H,6-8H2,(H,20,21)
InChIKeyFKZGFQDLUGCJJL-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid (CID 70944568) is 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CC(C2=CC(C(F)(F)F)C=CC=C2)CC1=O.
What is the InChIKey of 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid?
The InChIKey is FKZGFQDLUGCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)11-4-2-1-3-9(5-11)10-6-12(19)18(7-10)8-13(20)21/h1-5,10-11H,6-8H2,(H,20,21).
What are the key properties of 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid?
2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 301.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 70944568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).