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

C13H15F3N2O3S — CID 120950761

IUPAC(3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1ncc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C13H15F3N2O3S/c1-2-3-10-17-4-9(22-10)11(19)18-5-7(12(20)21)8(6-18)13(14,15)16/h4,7-8H,2-3,5-6H2,1H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyFCUYNFPPQAKXHR-HTQZYQBOSA-N
MW336.34 g/mol
LogP2.43
Rot. Bonds4

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

(3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950761) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is (3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950761
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name(3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1ncc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C13H15F3N2O3S/c1-2-3-10-17-4-9(22-10)11(19)18-5-7(12(20)21)8(6-18)13(14,15)16/h4,7-8H,2-3,5-6H2,1H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyFCUYNFPPQAKXHR-HTQZYQBOSA-N
XLogP2.43
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.43
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-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950761) is (3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCc1ncc(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-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FCUYNFPPQAKXHR-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-2-3-10-17-4-9(22-10)11(19)18-5-7(12(20)21)8(6-18)13(14,15)16/h4,7-8H,2-3,5-6H2,1H3,(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).