1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid

C19H19Cl2NO2S — CID 3939633

IUPAC1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCSc1ccc(C(c2cccc(Cl)c2Cl)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C19H19Cl2NO2S/c1-25-13-9-7-12(8-10-13)18(14-4-2-5-15(20)17(14)21)22-11-3-6-16(22)19(23)24/h2,4-5,7-10,16,18H,3,6,11H2,1H3,(H,23,24)
InChIKeyGEZVJNRKZYBTCI-UHFFFAOYSA-N
MW396.34 g/mol
LogP5.35
Rot. Bonds5

About 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3939633) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3939633
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC Name1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCSc1ccc(C(c2cccc(Cl)c2Cl)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C19H19Cl2NO2S/c1-25-13-9-7-12(8-10-13)18(14-4-2-5-15(20)17(14)21)22-11-3-6-16(22)19(23)24/h2,4-5,7-10,16,18H,3,6,11H2,1H3,(H,23,24)
InChIKeyGEZVJNRKZYBTCI-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3991262
1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid
CID 5134803
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3970544
1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4263028
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4694200
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[1-(2,3-dichlorophenyl)pentyl]piperidine-2-carboxylic acid
CID 3949304
1-[(2-chlorophenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5160603

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3939633) is 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid is CSc1ccc(C(c2cccc(Cl)c2Cl)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GEZVJNRKZYBTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2S/c1-25-13-9-7-12(8-10-13)18(14-4-2-5-15(20)17(14)21)22-11-3-6-16(22)19(23)24/h2,4-5,7-10,16,18H,3,6,11H2,1H3,(H,23,24).
What are the key properties of 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 396.34 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3939633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).