ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C12H16N2O3S — CID 174443710

IUPACethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2C[C@H](C(C)=O)CN2)n1
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)10-6-18-11(14-10)9-4-8(5-13-9)7(2)15/h6,8-9,13H,3-5H2,1-2H3/t8-,9?/m0/s1
InChIKeyLYBXDMQZQJMGCY-IENPIDJESA-N
MW268.34 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 174443710) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID174443710
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2C[C@H](C(C)=O)CN2)n1
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)10-6-18-11(14-10)9-4-8(5-13-9)7(2)15/h6,8-9,13H,3-5H2,1-2H3/t8-,9?/m0/s1
InChIKeyLYBXDMQZQJMGCY-IENPIDJESA-N
XLogP1.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2R)-pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 40611193
ethyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925303
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
ethyl 2-morpholin-2-yl-1,3-thiazole-4-carboxylate;hydrobromide
CID 146083082
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[1-(2-amino-2-methylpropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate;hydrochloride
CID 120857828
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
ethyl 2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 80568633
ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 124625189
bis(4-ethyl-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole);ethyl 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxylate;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanethione;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone;methane
CID 158664040
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 174443710) is ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2C[C@H](C(C)=O)CN2)n1.
What is the InChIKey of ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is LYBXDMQZQJMGCY-IENPIDJESA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-12(16)10-6-18-11(14-10)9-4-8(5-13-9)7(2)15/h6,8-9,13H,3-5H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-4-acetylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174443710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).