(2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

C19H20ClNO3S — CID 11372350

IUPAC(2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c20-14-5-3-6-15(13-14)25-18-9-2-1-8-17(18)24-12-11-21-10-4-7-16(21)19(22)23/h1-3,5-6,8-9,13,16H,4,7,10-12H2,(H,22,23)/t16-/m0/s1
InChIKeyCRPCVIZDPFMVRL-INIZCTEOSA-N
MW377.89 g/mol
LogP4.42
Rot. Bonds7

About (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 11372350) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID11372350
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name(2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c20-14-5-3-6-15(13-14)25-18-9-2-1-8-17(18)24-12-11-21-10-4-7-16(21)19(22)23/h1-3,5-6,8-9,13,16H,4,7,10-12H2,(H,22,23)/t16-/m0/s1
InChIKeyCRPCVIZDPFMVRL-INIZCTEOSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(2-(5-chloro-2-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414452
(S)-1-(2-(4-chloro-2-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414479
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11325613
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(ethyl)amino)acetic acid
CID 11439977
2-((2-(2-(4-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11739625
(S)-1-(2-(3-chloro-2-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414478
(S)-1-(2-(2-chloro-6-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414453
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)propanoic acid
CID 44414588
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(ethyl)amino)propanoic acid
CID 44414617
(R)-1-(2-(2-(3-chlorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414618
(2R)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 71914108
(2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 11152639

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 11372350) is (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CRPCVIZDPFMVRL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-14-5-3-6-15(13-14)25-18-9-2-1-8-17(18)24-12-11-21-10-4-7-16(21)19(22)23/h1-3,5-6,8-9,13,16H,4,7,10-12H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.89 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11372350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).