(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15F3N2O3 — CID 120950097

IUPAC(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C14H15F3N2O3/c1-7-3-4-9(8(2)18-7)12(20)19-5-10(13(21)22)11(6-19)14(15,16)17/h3-4,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyTYDGTTKJFAGBQB-GHMZBOCLSA-N
MW316.28 g/mol
LogP2.03
Rot. Bonds2

About (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950097) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950097
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C14H15F3N2O3/c1-7-3-4-9(8(2)18-7)12(20)19-5-10(13(21)22)11(6-19)14(15,16)17/h3-4,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyTYDGTTKJFAGBQB-GHMZBOCLSA-N
XLogP2.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 98537065
(3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120974163
(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949289
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(4-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951776
(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951331
(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951643
(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950371
(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951778
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-[(3-methoxy-6-methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090034

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950097) is (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)n1.
What is the InChIKey of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TYDGTTKJFAGBQB-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-7-3-4-9(8(2)18-7)12(20)19-5-10(13(21)22)11(6-19)14(15,16)17/h3-4,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 316.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).