(3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid

C9H11FN2O4S — CID 87415497

IUPAC(3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N2C(=O)CSC2=O)[C@@H](F)C1
InChIInChI=1S/C9H11FN2O4S/c10-5-3-11(8(14)15)2-1-6(5)12-7(13)4-17-9(12)16/h5-6H,1-4H2,(H,14,15)/t5-,6-/m0/s1
InChIKeyXSKRKTKFRGJEII-WDSKDSINSA-N
MW262.26 g/mol
LogP0.77
Rot. Bonds1

About (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid

(3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid (PubChem CID 87415497) has the molecular formula C9H11FN2O4S and a molecular weight of 262.26 g/mol. Its IUPAC name is (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid
PubChem CID87415497
Molecular FormulaC9H11FN2O4S
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name(3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N2C(=O)CSC2=O)[C@@H](F)C1
InChIInChI=1S/C9H11FN2O4S/c10-5-3-11(8(14)15)2-1-6(5)12-7(13)4-17-9(12)16/h5-6H,1-4H2,(H,14,15)/t5-,6-/m0/s1
InChIKeyXSKRKTKFRGJEII-WDSKDSINSA-N
XLogP0.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.77
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 (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid (CID 87415497) is (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC[C@H](N2C(=O)CSC2=O)[C@@H](F)C1.
What is the InChIKey of (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is XSKRKTKFRGJEII-WDSKDSINSA-N. The full InChI is InChI=1S/C9H11FN2O4S/c10-5-3-11(8(14)15)2-1-6(5)12-7(13)4-17-9(12)16/h5-6H,1-4H2,(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid?
(3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 87415497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).