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

C19H20ClNO3S — CID 69010220

IUPAC1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCOc1ccccc1Sc1cccc(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)
InChIKeyCRPCVIZDPFMVRL-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.42
Rot. Bonds7

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

1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 69010220) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID69010220
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCOc1ccccc1Sc1cccc(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)
InChIKeyCRPCVIZDPFMVRL-UHFFFAOYSA-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

(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 69007640
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909139
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
(2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfinylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 69006542
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
(2R)-1-[3-(2,6-dichlorophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 122038353

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 69010220) is 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CCOc1ccccc1Sc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CRPCVIZDPFMVRL-UHFFFAOYSA-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).
What are the key properties of 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
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 1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69010220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).