methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate

C15H24N2O2S — CID 107040610

IUPACmethyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)11-7-8-17(9-11)14-16-12(10-20-14)5-6-13(18)19-4/h10-11H,5-9H2,1-4H3
InChIKeyBLKUIPNJPJQOCC-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.12
Rot. Bonds4

About methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040610) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID107040610
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Namemethyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)11-7-8-17(9-11)14-16-12(10-20-14)5-6-13(18)19-4/h10-11H,5-9H2,1-4H3
InChIKeyBLKUIPNJPJQOCC-UHFFFAOYSA-N
XLogP3.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040390
methyl 3-[2-(4-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040083
methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate
CID 107040506
methyl 3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040545
methyl 3-[2-(2-cyclopropyl-6-methylmorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
CID 154759902
methyl 2-[2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574515
methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040319
ethyl 3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486208
methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
CID 107040403
3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103486210
ethyl 3-[2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487842
methyl 2-[2-(4-propylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80576933

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate (CID 107040610) is methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N2CCC(C(C)(C)C)C2)n1.
What is the InChIKey of methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is BLKUIPNJPJQOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(2,3)11-7-8-17(9-11)14-16-12(10-20-14)5-6-13(18)19-4/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 296.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).