1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C13H12F3NO4 — CID 168690850

IUPAC1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)CC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c1-21-8-2-3-10(9(5-8)13(14,15)16)17-6-7(12(19)20)4-11(17)18/h2-3,5,7H,4,6H2,1H3,(H,19,20)
InChIKeyLOLCEPWYYRDJGC-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.15
Rot. Bonds3

About 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690850) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690850
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)CC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c1-21-8-2-3-10(9(5-8)13(14,15)16)17-6-7(12(19)20)4-11(17)18/h2-3,5,7H,4,6H2,1H3,(H,19,20)
InChIKeyLOLCEPWYYRDJGC-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168507470
methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 94068657
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691693
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
methyl 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879666
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168692129
1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690835
(3R)-1-(2,5-dimethoxyphenyl)-N,N-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 9396041

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690850) is 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2CC(C(=O)O)CC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LOLCEPWYYRDJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-21-8-2-3-10(9(5-8)13(14,15)16)17-6-7(12(19)20)4-11(17)18/h2-3,5,7H,4,6H2,1H3,(H,19,20).
What are the key properties of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).