(2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

C19H19ClFNO4S — CID 69006542

IUPAC(2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1S(=O)c1cccc(F)c1
InChIInChI=1S/C19H19ClFNO4S/c20-15-6-2-8-17(18(15)27(25)14-5-1-4-13(21)12-14)26-11-10-22-9-3-7-16(22)19(23)24/h1-2,4-6,8,12,16H,3,7,9-11H2,(H,23,24)/t16-,27?/m0/s1
InChIKeyGBEBXYRAOXNSBB-CJKOFORZSA-N
MW411.88 g/mol
LogP3.57
Rot. Bonds7

About (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 69006542) has the molecular formula C19H19ClFNO4S and a molecular weight of 411.88 g/mol. Its IUPAC name is (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID69006542
Molecular FormulaC19H19ClFNO4S
Molecular Weight411.88 g/mol
Exact Mass411.07
IUPAC Name(2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1S(=O)c1cccc(F)c1
InChIInChI=1S/C19H19ClFNO4S/c20-15-6-2-8-17(18(15)27(25)14-5-1-4-13(21)12-14)26-11-10-22-9-3-7-16(22)19(23)24/h1-2,4-6,8,12,16H,3,7,9-11H2,(H,23,24)/t16-,27?/m0/s1
InChIKeyGBEBXYRAOXNSBB-CJKOFORZSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-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

1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909139
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 69007640
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 69010220
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750840
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
(2R)-1-[3-(2,6-dichlorophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 122038353

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 69006542) is (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1S(=O)c1cccc(F)c1.
What is the InChIKey of (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GBEBXYRAOXNSBB-CJKOFORZSA-N. The full InChI is InChI=1S/C19H19ClFNO4S/c20-15-6-2-8-17(18(15)27(25)14-5-1-4-13(21)12-14)26-11-10-22-9-3-7-16(22)19(23)24/h1-2,4-6,8,12,16H,3,7,9-11H2,(H,23,24)/t16-,27?/m0/s1.
What are the key properties of (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.88 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69006542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).