4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid

C13H23NO4S — CID 54192119

IUPAC4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CCSCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C13H23NO4S/c1-2-18-12(15)6-10-19-9-5-11-3-7-14(8-4-11)13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyPJGAURQCDXYAHR-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.45
Rot. Bonds7

About 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid

4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid (PubChem CID 54192119) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid
PubChem CID54192119
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CCSCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C13H23NO4S/c1-2-18-12(15)6-10-19-9-5-11-3-7-14(8-4-11)13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyPJGAURQCDXYAHR-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.45
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 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid (CID 54192119) is 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid is CCOC(=O)CCSCCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid?
The InChIKey is PJGAURQCDXYAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-2-18-12(15)6-10-19-9-5-11-3-7-14(8-4-11)13(16)17/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid?
4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 54192119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).