1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H15F3N2O3 — CID 82899176

IUPAC1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCn2ccccc2=O)C1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)12(11(20)21)4-6-17(9-12)7-8-18-5-2-1-3-10(18)19/h1-3,5H,4,6-9H2,(H,20,21)
InChIKeyNJHDXUYAEXHNQT-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.19
Rot. Bonds4

About 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 82899176) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID82899176
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCn2ccccc2=O)C1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)12(11(20)21)4-6-17(9-12)7-8-18-5-2-1-3-10(18)19/h1-3,5H,4,6-9H2,(H,20,21)
InChIKeyNJHDXUYAEXHNQT-UHFFFAOYSA-N
XLogP1.19
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 82899176) is 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CCn2ccccc2=O)C1.
What is the InChIKey of 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NJHDXUYAEXHNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)12(11(20)21)4-6-17(9-12)7-8-18-5-2-1-3-10(18)19/h1-3,5H,4,6-9H2,(H,20,21).
What are the key properties of 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxo-1-pyridinyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82899176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).