(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H18F3NO5S — CID 120954657

IUPAC(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H18F3NO5S/c1-25(22,23)11-4-2-10(3-5-11)24-7-6-19-8-12(14(20)21)13(9-19)15(16,17)18/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyXDSPLZLLBFHDHI-CHWSQXEVSA-N
MW381.37 g/mol
LogP1.66
Rot. Bonds6

About (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954657) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954657
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Name(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H18F3NO5S/c1-25(22,23)11-4-2-10(3-5-11)24-7-6-19-8-12(14(20)21)13(9-19)15(16,17)18/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyXDSPLZLLBFHDHI-CHWSQXEVSA-N
XLogP1.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[2-(4-methylsulfonylphenoxy)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

Related Compounds

(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954344
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954142
(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953724
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
CID 122121289
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951748
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951369

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954657) is (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1ccc(OCCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XDSPLZLLBFHDHI-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c1-25(22,23)11-4-2-10(3-5-11)24-7-6-19-8-12(14(20)21)13(9-19)15(16,17)18/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 381.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).