1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid

C12H18N2O4S — CID 43170484

IUPAC1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C12H18N2O4S/c15-10(3-6-14-7-8-19-12(14)18)13-4-1-9(2-5-13)11(16)17/h9H,1-8H2,(H,16,17)
InChIKeyYNQLHRYXJQYVHC-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.87
Rot. Bonds4

About 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid

1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid (PubChem CID 43170484) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
PubChem CID43170484
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C12H18N2O4S/c15-10(3-6-14-7-8-19-12(14)18)13-4-1-9(2-5-13)11(16)17/h9H,1-8H2,(H,16,17)
InChIKeyYNQLHRYXJQYVHC-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid (CID 43170484) is 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCN2CCSC2=O)CC1.
What is the InChIKey of 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is YNQLHRYXJQYVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-10(3-6-14-7-8-19-12(14)18)13-4-1-9(2-5-13)11(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43170484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).