1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid

C17H17Cl2NO2S — CID 3945278

IUPAC1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H17Cl2NO2S/c18-12-7-6-11(10-13(12)19)16(15-5-3-9-23-15)20-8-2-1-4-14(20)17(21)22/h3,5-7,9-10,14,16H,1-2,4,8H2,(H,21,22)
InChIKeySUAJAFURAUKZFJ-UHFFFAOYSA-N
MW370.30 g/mol
LogP5.08
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid

1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3945278) has the molecular formula C17H17Cl2NO2S and a molecular weight of 370.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3945278
Molecular FormulaC17H17Cl2NO2S
Molecular Weight370.30 g/mol
Exact Mass369.04
IUPAC Name1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H17Cl2NO2S/c18-12-7-6-11(10-13(12)19)16(15-5-3-9-23-15)20-8-2-1-4-14(20)17(21)22/h3,5-7,9-10,14,16H,1-2,4,8H2,(H,21,22)
InChIKeySUAJAFURAUKZFJ-UHFFFAOYSA-N
XLogP5.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3968238
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 4009293
1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5091825
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[pyridin-3-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4660480
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4994063
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[(3,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3925024
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908923

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (CID 3945278) is 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Cl)c(Cl)c1)c1cccs1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is SUAJAFURAUKZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2S/c18-12-7-6-11(10-13(12)19)16(15-5-3-9-23-15)20-8-2-1-4-14(20)17(21)22/h3,5-7,9-10,14,16H,1-2,4,8H2,(H,21,22).
What are the key properties of 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 370.30 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3945278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).