2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C13H20N2O3S — CID 79392565

IUPAC2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCOCC1CCN(c2nc(C(C)C)c(C(=O)O)s2)C1
InChIInChI=1S/C13H20N2O3S/c1-8(2)10-11(12(16)17)19-13(14-10)15-5-4-9(6-15)7-18-3/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyOULJUDCXEUTOMP-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.44
Rot. Bonds5

About 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79392565) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79392565
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCOCC1CCN(c2nc(C(C)C)c(C(=O)O)s2)C1
InChIInChI=1S/C13H20N2O3S/c1-8(2)10-11(12(16)17)19-13(14-10)15-5-4-9(6-15)7-18-3/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyOULJUDCXEUTOMP-UHFFFAOYSA-N
XLogP2.44
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazol-5-yl]methyl]ethanamine
CID 79392674
4-chloro-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 106587519
4-(methoxymethyl)-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 107509470
4-cyclopropyl-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 106589586
2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393192
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396833
2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393406
4-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 79393186
2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 83221810
[2-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]methanamine
CID 64581632
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509303
4-propan-2-yl-2-(2,3,5-trimethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 114597307

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79392565) is 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is COCC1CCN(c2nc(C(C)C)c(C(=O)O)s2)C1.
What is the InChIKey of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OULJUDCXEUTOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(2)10-11(12(16)17)19-13(14-10)15-5-4-9(6-15)7-18-3/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79392565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).