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

C12H18N2O4S — CID 155950634

IUPACethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN2C[C@@H](O)C[C@H]2CO)n1
InChIInChI=1S/C12H18N2O4S/c1-2-18-12(17)10-7-19-11(13-10)5-14-4-9(16)3-8(14)6-15/h7-9,15-16H,2-6H2,1H3/t8-,9-/m0/s1
InChIKeyFYYQSMQDYJOGCX-IUCAKERBSA-N
MW286.35 g/mol
LogP0.25
Rot. Bonds5

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

ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 155950634) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID155950634
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN2C[C@@H](O)C[C@H]2CO)n1
InChIInChI=1S/C12H18N2O4S/c1-2-18-12(17)10-7-19-11(13-10)5-14-4-9(16)3-8(14)6-15/h7-9,15-16H,2-6H2,1H3/t8-,9-/m0/s1
InChIKeyFYYQSMQDYJOGCX-IUCAKERBSA-N
XLogP0.25
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate (CID 155950634) is ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN2C[C@@H](O)C[C@H]2CO)n1.
What is the InChIKey of ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FYYQSMQDYJOGCX-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-18-12(17)10-7-19-11(13-10)5-14-4-9(16)3-8(14)6-15/h7-9,15-16H,2-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155950634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).