(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid

C13H14F3NO2 — CID 67460181

IUPAC(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCN1[C@@H](C(=O)O)CC[C@H]1c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO2/c1-2-17-10(3-4-11(17)13(18)19)12-8(15)5-7(14)6-9(12)16/h5-6,10-11H,2-4H2,1H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyFBVVGBGTVGVWBA-WDEREUQCSA-N
MW273.25 g/mol
LogP2.71
Rot. Bonds3

About (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid

(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67460181) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID67460181
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCN1[C@@H](C(=O)O)CC[C@H]1c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO2/c1-2-17-10(3-4-11(17)13(18)19)12-8(15)5-7(14)6-9(12)16/h5-6,10-11H,2-4H2,1H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyFBVVGBGTVGVWBA-WDEREUQCSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid (CID 67460181) is (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid is CCN1[C@@H](C(=O)O)CC[C@H]1c1c(F)cc(F)cc1F.
What is the InChIKey of (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FBVVGBGTVGVWBA-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-17-10(3-4-11(17)13(18)19)12-8(15)5-7(14)6-9(12)16/h5-6,10-11H,2-4H2,1H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67460181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).