4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid

C13H12F3N3O4 — CID 119185103

IUPAC4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NC1CCN(CC(F)(F)F)C1=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)6-19-4-2-8(11(19)21)18-10(20)7-1-3-17-9(5-7)12(22)23/h1,3,5,8H,2,4,6H2,(H,18,20)(H,22,23)
InChIKeyKUQGRYPXBYBSEF-UHFFFAOYSA-N
MW331.25 g/mol
LogP0.67
Rot. Bonds4

About 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid

4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119185103) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID119185103
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NC1CCN(CC(F)(F)F)C1=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H12F3N3O4/c14-13(15,16)6-19-4-2-8(11(19)21)18-10(20)7-1-3-17-9(5-7)12(22)23/h1,3,5,8H,2,4,6H2,(H,18,20)(H,22,23)
InChIKeyKUQGRYPXBYBSEF-UHFFFAOYSA-N
XLogP0.67
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid (CID 119185103) is 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid is O=C(NC1CCN(CC(F)(F)F)C1=O)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is KUQGRYPXBYBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c14-13(15,16)6-19-4-2-8(11(19)21)18-10(20)7-1-3-17-9(5-7)12(22)23/h1,3,5,8H,2,4,6H2,(H,18,20)(H,22,23).
What are the key properties of 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid?
4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 331.25 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119185103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).