(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

C11H10BrF3N2O2 — CID 122059652

IUPAC(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ccc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C11H10BrF3N2O2/c12-6-3-4-8(16-9(6)11(13,14)15)17-5-1-2-7(17)10(18)19/h3-4,7H,1-2,5H2,(H,18,19)/t7-/m0/s1
InChIKeyGUQZHGPCVQWFSU-ZETCQYMHSA-N
MW339.11 g/mol
LogP2.92
Rot. Bonds2

About (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 122059652) has the molecular formula C11H10BrF3N2O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID122059652
Molecular FormulaC11H10BrF3N2O2
Molecular Weight339.11 g/mol
Exact Mass337.99
IUPAC Name(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ccc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C11H10BrF3N2O2/c12-6-3-4-8(16-9(6)11(13,14)15)17-5-1-2-7(17)10(18)19/h3-4,7H,1-2,5H2,(H,18,19)/t7-/m0/s1
InChIKeyGUQZHGPCVQWFSU-ZETCQYMHSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965105
(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120965085
1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxylic acid
CID 122064396
1-(8-bromoquinolin-2-yl)pyrrolidine-2-carboxylic acid
CID 122058851
(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 166155818
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 145433357
(2S)-1-(7,8-dichloroquinolin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059729
(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586857
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
(2S)-1-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964948
1-(6-methylpyridazin-3-yl)pyrrolidine-2-carboxylic acid
CID 82236002
(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965092

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 122059652) is (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1ccc(Br)c(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GUQZHGPCVQWFSU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2/c12-6-3-4-8(16-9(6)11(13,14)15)17-5-1-2-7(17)10(18)19/h3-4,7H,1-2,5H2,(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.11 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).