ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate

C15H22N2O4S — CID 124847429

IUPACethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](O)C(=O)N1CCC(c2nc(C)cs2)CC1
InChIInChI=1S/C15H22N2O4S/c1-3-21-13(19)8-12(18)15(20)17-6-4-11(5-7-17)14-16-10(2)9-22-14/h9,11-12,18H,3-8H2,1-2H3/t12-/m1/s1
InChIKeyKUNOCEOMASIVHG-GFCCVEGCSA-N
MW326.42 g/mol
LogP1.47
Rot. Bonds5

About ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate

ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 124847429) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
PubChem CID124847429
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](O)C(=O)N1CCC(c2nc(C)cs2)CC1
InChIInChI=1S/C15H22N2O4S/c1-3-21-13(19)8-12(18)15(20)17-6-4-11(5-7-17)14-16-10(2)9-22-14/h9,11-12,18H,3-8H2,1-2H3/t12-/m1/s1
InChIKeyKUNOCEOMASIVHG-GFCCVEGCSA-N
XLogP1.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

(2S)-2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 124623176
ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate
CID 166408511
(4S)-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 124607235
3-hydroxy-1-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenylbutan-1-one
CID 110025197
4-methyl-2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazole
CID 58547619
2-methoxy-1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95051897
2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanamine
CID 116965536
ethyl 2-(2-cyclobutyl-1,3-thiazol-4-yl)acetate
CID 80573343
[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 56823628
ethyl 2-(2-cyclooctyl-1,3-thiazol-4-yl)acetate
CID 80602146
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
(2S)-2-(4-methoxyphenyl)-1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95779114

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate (CID 124847429) is ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate is CCOC(=O)C[C@@H](O)C(=O)N1CCC(c2nc(C)cs2)CC1.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is KUNOCEOMASIVHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-21-13(19)8-12(18)15(20)17-6-4-11(5-7-17)14-16-10(2)9-22-14/h9,11-12,18H,3-8H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 326.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 124847429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).