3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C9H13FN2O2S — CID 87278539

IUPAC3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCN1CC[C@@H](N2C(=O)CSC2=O)[C@H](F)C1
InChIInChI=1S/C9H13FN2O2S/c1-11-3-2-7(6(10)4-11)12-8(13)5-15-9(12)14/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyAYNIHJLRZLJOSD-RNFRBKRXSA-N
MW232.28 g/mol
LogP0.72
Rot. Bonds1

About 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 87278539) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID87278539
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Name3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCN1CC[C@@H](N2C(=O)CSC2=O)[C@H](F)C1
InChIInChI=1S/C9H13FN2O2S/c1-11-3-2-7(6(10)4-11)12-8(13)5-15-9(12)14/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyAYNIHJLRZLJOSD-RNFRBKRXSA-N
XLogP0.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
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 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 87278539) is 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CN1CC[C@@H](N2C(=O)CSC2=O)[C@H](F)C1.
What is the InChIKey of 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AYNIHJLRZLJOSD-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-11-3-2-7(6(10)4-11)12-8(13)5-15-9(12)14/h6-7H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 232.28 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87278539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).