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

C11H15FN2O3S — CID 90291463

IUPACethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2C[C@@H](F)C[C@@H]2CO)n1
InChIInChI=1S/C11H15FN2O3S/c1-2-17-10(16)9-6-18-11(13-9)14-4-7(12)3-8(14)5-15/h6-8,15H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyZDJMDKCZYVPAHX-JGVFFNPUSA-N
MW274.32 g/mol
LogP1.23
Rot. Bonds4

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

ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 90291463) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID90291463
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2C[C@@H](F)C[C@@H]2CO)n1
InChIInChI=1S/C11H15FN2O3S/c1-2-17-10(16)9-6-18-11(13-9)14-4-7(12)3-8(14)5-15/h6-8,15H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyZDJMDKCZYVPAHX-JGVFFNPUSA-N
XLogP1.23
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate (CID 90291463) is ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2C[C@@H](F)C[C@@H]2CO)n1.
What is the InChIKey of ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZDJMDKCZYVPAHX-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-2-17-10(16)9-6-18-11(13-9)14-4-7(12)3-8(14)5-15/h6-8,15H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90291463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).