2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid

C16H17F3N2O4S — CID 119185101

IUPAC2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NC1CCN(CC(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C16H17F3N2O4S/c1-9(15(24)25)26-12-5-3-2-4-10(12)13(22)20-11-6-7-21(14(11)23)8-16(17,18)19/h2-5,9,11H,6-8H2,1H3,(H,20,22)(H,24,25)
InChIKeyGIODGTZGXLEGME-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.14
Rot. Bonds6

About 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119185101) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119185101
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Name2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NC1CCN(CC(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C16H17F3N2O4S/c1-9(15(24)25)26-12-5-3-2-4-10(12)13(22)20-11-6-7-21(14(11)23)8-16(17,18)19/h2-5,9,11H,6-8H2,1H3,(H,20,22)(H,24,25)
InChIKeyGIODGTZGXLEGME-UHFFFAOYSA-N
XLogP2.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid (CID 119185101) is 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)NC1CCN(CC(F)(F)F)C1=O)C(=O)O.
What is the InChIKey of 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is GIODGTZGXLEGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S/c1-9(15(24)25)26-12-5-3-2-4-10(12)13(22)20-11-6-7-21(14(11)23)8-16(17,18)19/h2-5,9,11H,6-8H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 390.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119185101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).