1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C18H19Cl2NO2S — CID 3954892

IUPAC1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCC2C(=O)O)s1
InChIInChI=1S/C18H19Cl2NO2S/c1-2-12-6-8-16(24-12)17(13-7-5-11(19)10-14(13)20)21-9-3-4-15(21)18(22)23/h5-8,10,15,17H,2-4,9H2,1H3,(H,22,23)
InChIKeyWBERXRARDULNFE-UHFFFAOYSA-N
MW384.33 g/mol
LogP5.26
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3954892) has the molecular formula C18H19Cl2NO2S and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3954892
Molecular FormulaC18H19Cl2NO2S
Molecular Weight384.33 g/mol
Exact Mass383.05
IUPAC Name1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCC2C(=O)O)s1
InChIInChI=1S/C18H19Cl2NO2S/c1-2-12-6-8-16(24-12)17(13-7-5-11(19)10-14(13)20)21-9-3-4-15(21)18(22)23/h5-8,10,15,17H,2-4,9H2,1H3,(H,22,23)
InChIKeyWBERXRARDULNFE-UHFFFAOYSA-N
XLogP5.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.33
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3917885
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4297332
1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3947494
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[(5-ethylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3979426
1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4023938
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059
1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3910221

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 3954892) is 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is CCc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WBERXRARDULNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2S/c1-2-12-6-8-16(24-12)17(13-7-5-11(19)10-14(13)20)21-9-3-4-15(21)18(22)23/h5-8,10,15,17H,2-4,9H2,1H3,(H,22,23).
What are the key properties of 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.33 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3954892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).