(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid

C14H14F3NO3S — CID 120952240

IUPAC(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(SC(F)(F)F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H14F3NO3S/c1-8-6-18(7-11(8)13(20)21)12(19)9-2-4-10(5-3-9)22-14(15,16)17/h2-5,8,11H,6-7H2,1H3,(H,20,21)/t8-,11-/m1/s1
InChIKeyJLXQYZNHTAIQKA-LDYMZIIASA-N
MW333.33 g/mol
LogP3.09
Rot. Bonds3

About (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952240) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120952240
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(SC(F)(F)F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H14F3NO3S/c1-8-6-18(7-11(8)13(20)21)12(19)9-2-4-10(5-3-9)22-14(15,16)17/h2-5,8,11H,6-7H2,1H3,(H,20,21)/t8-,11-/m1/s1
InChIKeyJLXQYZNHTAIQKA-LDYMZIIASA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]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

Related Compounds

(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97350653
[(3aS,4R,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97350655
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
[3-(methylamino)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 119491013
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
CID 66083933
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 120952240) is (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(SC(F)(F)F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JLXQYZNHTAIQKA-LDYMZIIASA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-8-6-18(7-11(8)13(20)21)12(19)9-2-4-10(5-3-9)22-14(15,16)17/h2-5,8,11H,6-7H2,1H3,(H,20,21)/t8-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).