(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid

C11H8F3NO3 — CID 67774880

IUPAC(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H8F3NO3/c12-6-3-5(4-7(13)10(6)14)15-8(11(17)18)1-2-9(15)16/h3-4,8H,1-2H2,(H,17,18)/t8-/m0/s1
InChIKeyFJTPAQXSPPMOGM-QMMMGPOBSA-N
MW259.18 g/mol
LogP1.68
Rot. Bonds2

About (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid

(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67774880) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID67774880
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H8F3NO3/c12-6-3-5(4-7(13)10(6)14)15-8(11(17)18)1-2-9(15)16/h3-4,8H,1-2H2,(H,17,18)/t8-/m0/s1
InChIKeyFJTPAQXSPPMOGM-QMMMGPOBSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid (CID 67774880) is (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FJTPAQXSPPMOGM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-6-3-5(4-7(13)10(6)14)15-8(11(17)18)1-2-9(15)16/h3-4,8H,1-2H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67774880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).