1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

C18H19Cl2NO2S — CID 4694200

IUPAC1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1csc(C(c2cccc(Cl)c2Cl)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H19Cl2NO2S/c1-11-9-15(24-10-11)17(12-5-4-6-13(19)16(12)20)21-8-3-2-7-14(21)18(22)23/h4-6,9-10,14,17H,2-3,7-8H2,1H3,(H,22,23)
InChIKeyXTCUEAFSJJTSIP-UHFFFAOYSA-N
MW384.33 g/mol
LogP5.39
Rot. Bonds4

About 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 4694200) has the molecular formula C18H19Cl2NO2S and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID4694200
Molecular FormulaC18H19Cl2NO2S
Molecular Weight384.33 g/mol
Exact Mass383.05
IUPAC Name1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1csc(C(c2cccc(Cl)c2Cl)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H19Cl2NO2S/c1-11-9-15(24-10-11)17(12-5-4-6-13(19)16(12)20)21-8-3-2-7-14(21)18(22)23/h4-6,9-10,14,17H,2-3,7-8H2,1H3,(H,22,23)
InChIKeyXTCUEAFSJJTSIP-UHFFFAOYSA-N
XLogP5.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.33
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3990100
1-[(2,5-dimethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5039262
1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4274900
1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939633
1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041277
1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3970544
1-[1-(2,3-dichlorophenyl)pentyl]piperidine-2-carboxylic acid
CID 3949304
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 4694200) is 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is Cc1csc(C(c2cccc(Cl)c2Cl)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is XTCUEAFSJJTSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2S/c1-11-9-15(24-10-11)17(12-5-4-6-13(19)16(12)20)21-8-3-2-7-14(21)18(22)23/h4-6,9-10,14,17H,2-3,7-8H2,1H3,(H,22,23).
What are the key properties of 1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 384.33 g/mol, XLogP of 5.39, 4 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-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4694200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).