(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H11F3N2O3S — CID 120950486

IUPAC(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C11H11F3N2O3S/c1-5-15-2-8(20-5)9(17)16-3-6(10(18)19)7(4-16)11(12,13)14/h2,6-7H,3-4H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyLRLXRRGGVWRFON-RNFRBKRXSA-N
MW308.28 g/mol
LogP1.79
Rot. Bonds2

About (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950486) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950486
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C11H11F3N2O3S/c1-5-15-2-8(20-5)9(17)16-3-6(10(18)19)7(4-16)11(12,13)14/h2,6-7H,3-4H2,1H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyLRLXRRGGVWRFON-RNFRBKRXSA-N
XLogP1.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950486) is (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ncc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LRLXRRGGVWRFON-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-5-15-2-8(20-5)9(17)16-3-6(10(18)19)7(4-16)11(12,13)14/h2,6-7H,3-4H2,1H3,(H,18,19)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).