2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

C9H11FN2O3S — CID 70954967

IUPAC2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2C[C@@H](F)C[C@@H]2CO)n1
InChIInChI=1S/C9H11FN2O3S/c10-5-1-6(3-13)12(2-5)9-11-7(4-16-9)8(14)15/h4-6,13H,1-3H2,(H,14,15)/t5-,6+/m0/s1
InChIKeyOXYDTFVGCJFHNF-NTSWFWBYSA-N
MW246.26 g/mol
LogP0.75
Rot. Bonds3

About 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 70954967) has the molecular formula C9H11FN2O3S and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID70954967
Molecular FormulaC9H11FN2O3S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Name2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2C[C@@H](F)C[C@@H]2CO)n1
InChIInChI=1S/C9H11FN2O3S/c10-5-1-6(3-13)12(2-5)9-11-7(4-16-9)8(14)15/h4-6,13H,1-3H2,(H,14,15)/t5-,6+/m0/s1
InChIKeyOXYDTFVGCJFHNF-NTSWFWBYSA-N
XLogP0.75
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 70954967) is 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N2C[C@@H](F)C[C@@H]2CO)n1.
What is the InChIKey of 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OXYDTFVGCJFHNF-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H11FN2O3S/c10-5-1-6(3-13)12(2-5)9-11-7(4-16-9)8(14)15/h4-6,13H,1-3H2,(H,14,15)/t5-,6+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70954967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).