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

C18H20ClNO2S — CID 3917885

IUPAC1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)cc2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C18H20ClNO2S/c1-2-14-9-10-16(23-14)17(12-5-7-13(19)8-6-12)20-11-3-4-15(20)18(21)22/h5-10,15,17H,2-4,11H2,1H3,(H,21,22)
InChIKeyIMHWFQPRHVSNOC-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.60
Rot. Bonds5

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

1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3917885) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3917885
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)cc2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C18H20ClNO2S/c1-2-14-9-10-16(23-14)17(12-5-7-13(19)8-6-12)20-11-3-4-15(20)18(21)22/h5-10,15,17H,2-4,11H2,1H3,(H,21,22)
InChIKeyIMHWFQPRHVSNOC-UHFFFAOYSA-N
XLogP4.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954892
1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4023938
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4297332
1-[(4-chlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3315403
1-[(5-ethylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3979426
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3924758
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3880859

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 3917885) is 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is CCc1ccc(C(c2ccc(Cl)cc2)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IMHWFQPRHVSNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-2-14-9-10-16(23-14)17(12-5-7-13(19)8-6-12)20-11-3-4-15(20)18(21)22/h5-10,15,17H,2-4,11H2,1H3,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 349.88 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3917885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).