(2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

C13H14F3NO2 — CID 67773650

IUPAC(2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-12(11(18)19)7-2-8-17(12)10-5-3-9(4-6-10)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyKJRXLNKONOYADS-LBPRGKRZSA-N
MW273.25 g/mol
LogP3.15
Rot. Bonds2

About (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

(2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 67773650) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID67773650
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-12(11(18)19)7-2-8-17(12)10-5-3-9(4-6-10)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyKJRXLNKONOYADS-LBPRGKRZSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (CID 67773650) is (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KJRXLNKONOYADS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-12(11(18)19)7-2-8-17(12)10-5-3-9(4-6-10)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
(2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67773650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).