3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid

C17H25NO4S — CID 70743046

IUPAC3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)CCc2ccsc2)C1
InChIInChI=1S/C17H25NO4S/c1-22-10-3-8-17(16(20)21)7-2-9-18(13-17)15(19)5-4-14-6-11-23-12-14/h6,11-12H,2-5,7-10,13H2,1H3,(H,20,21)
InChIKeyLFAUUZAKRHZVEA-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.80
Rot. Bonds8

About 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid

3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 70743046) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
PubChem CID70743046
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)CCc2ccsc2)C1
InChIInChI=1S/C17H25NO4S/c1-22-10-3-8-17(16(20)21)7-2-9-18(13-17)15(19)5-4-14-6-11-23-12-14/h6,11-12H,2-5,7-10,13H2,1H3,(H,20,21)
InChIKeyLFAUUZAKRHZVEA-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid (CID 70743046) is 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid is COCCCC1(C(=O)O)CCCN(C(=O)CCc2ccsc2)C1.
What is the InChIKey of 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
The InChIKey is LFAUUZAKRHZVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-22-10-3-8-17(16(20)21)7-2-9-18(13-17)15(19)5-4-14-6-11-23-12-14/h6,11-12H,2-5,7-10,13H2,1H3,(H,20,21).
What are the key properties of 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70743046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).