1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid

C14H15Cl2NO3S — CID 119354855

IUPAC1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3S/c15-11-2-1-10(12(16)5-11)7-21-8-13(18)17-4-3-9(6-17)14(19)20/h1-2,5,9H,3-4,6-8H2,(H,19,20)
InChIKeyLLSSFPYRSPSGMI-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.16
Rot. Bonds5

About 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354855) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119354855
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3S/c15-11-2-1-10(12(16)5-11)7-21-8-13(18)17-4-3-9(6-17)14(19)20/h1-2,5,9H,3-4,6-8H2,(H,19,20)
InChIKeyLLSSFPYRSPSGMI-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009024
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 110903824
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55914884
1-[3-(2,4-dichlorophenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122004839
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid (CID 119354855) is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LLSSFPYRSPSGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c15-11-2-1-10(12(16)5-11)7-21-8-13(18)17-4-3-9(6-17)14(19)20/h1-2,5,9H,3-4,6-8H2,(H,19,20).
What are the key properties of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).