(3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N2O2S — CID 120953876

IUPAC(3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncsc1CCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H15F3N2O2S/c1-7-10(20-6-16-7)2-3-17-4-8(11(18)19)9(5-17)12(13,14)15/h6,8-9H,2-5H2,1H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyGAKYSDDAGKIFDX-RKDXNWHRSA-N
MW308.33 g/mol
LogP2.19
Rot. Bonds4

About (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953876) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953876
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncsc1CCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H15F3N2O2S/c1-7-10(20-6-16-7)2-3-17-4-8(11(18)19)9(5-17)12(13,14)15/h6,8-9H,2-5H2,1H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyGAKYSDDAGKIFDX-RKDXNWHRSA-N
XLogP2.19
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953876) is (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ncsc1CCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GAKYSDDAGKIFDX-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-7-10(20-6-16-7)2-3-17-4-8(11(18)19)9(5-17)12(13,14)15/h6,8-9H,2-5H2,1H3,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.19, 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-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).