methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate

C12H16N2O3S — CID 110750323

IUPACmethyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCC1c1nccs1
InChIInChI=1S/C12H16N2O3S/c1-17-11(16)5-4-10(15)14-7-2-3-9(14)12-13-6-8-18-12/h6,8-9H,2-5,7H2,1H3
InChIKeyWWWKOLKJOZQYII-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate

methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate (PubChem CID 110750323) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
PubChem CID110750323
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCC1c1nccs1
InChIInChI=1S/C12H16N2O3S/c1-17-11(16)5-4-10(15)14-7-2-3-9(14)12-13-6-8-18-12/h6,8-9H,2-5,7H2,1H3
InChIKeyWWWKOLKJOZQYII-UHFFFAOYSA-N
XLogP1.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-piperidin-1-yl-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 97194601
2-methoxy-1-[4-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 97202324
3-[(2R)-oxolan-2-yl]-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761192
2-(5-aminotetrazol-1-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 99972667
2-(4-methylphenyl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95761217
N-[3-oxo-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propyl]adamantane-1-carboxamide
CID 86890801
cyclohexyl 2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 58171477
2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 66584691
N-[(2S)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-2-yl]acetamide
CID 95770213
3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95770205
2-(1-propan-2-ylpiperidin-4-yl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 97200306
2-(4-phenylpiperidin-1-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 97190916

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate (CID 110750323) is methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate is COC(=O)CCC(=O)N1CCCC1c1nccs1.
What is the InChIKey of methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate?
The InChIKey is WWWKOLKJOZQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-11(16)5-4-10(15)14-7-2-3-9(14)12-13-6-8-18-12/h6,8-9H,2-5,7H2,1H3.
What are the key properties of methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate?
methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate has a molecular weight of 268.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 110750323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).