6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid

C12H11F3N2O4 — CID 122063960

IUPAC6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)7-5-17(4-6(7)10(18)19)9-3-1-2-8(16-9)11(20)21/h1-3,6-7H,4-5H2,(H,18,19)(H,20,21)/t6-,7-/m1/s1
InChIKeyCGGLRIYKPPADMY-RNFRBKRXSA-N
MW304.22 g/mol
LogP1.48
Rot. Bonds3

About 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid

6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122063960) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
PubChem CID122063960
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)7-5-17(4-6(7)10(18)19)9-3-1-2-8(16-9)11(20)21/h1-3,6-7H,4-5H2,(H,18,19)(H,20,21)/t6-,7-/m1/s1
InChIKeyCGGLRIYKPPADMY-RNFRBKRXSA-N
XLogP1.48
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-hydroxyazetidin-1-yl)pyridine-2-carboxylic acid
CID 83830615
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
6-(3,5-dimethylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 62254825
6-(3-fluoropyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 122057812
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
6-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-2-carboxylic acid
CID 122054919
(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
CID 122063588
(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050
6-[3-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122051931
6-(4-tert-butylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 55053326
(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063887
6-(4,4-dimethylazepan-1-yl)pyridine-2-carboxylic acid
CID 65283066

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid (CID 122063960) is 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is CGGLRIYKPPADMY-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)7-5-17(4-6(7)10(18)19)9-3-1-2-8(16-9)11(20)21/h1-3,6-7H,4-5H2,(H,18,19)(H,20,21)/t6-,7-/m1/s1.
What are the key properties of 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 304.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).