2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C12H18N2O3S — CID 107509431

IUPAC2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N2CCC(C)(C)C2)sc1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2)4-5-14(7-12)11-13-8(6-17-3)9(18-11)10(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeyIQRSIRNEDKRYML-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.22
Rot. Bonds4

About 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107509431) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107509431
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N2CCC(C)(C)C2)sc1C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2)4-5-14(7-12)11-13-8(6-17-3)9(18-11)10(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeyIQRSIRNEDKRYML-UHFFFAOYSA-N
XLogP2.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,4-diethylpiperidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509379
2-(2,6-dimethylmorpholin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509221
4-(methoxymethyl)-2-(2-methylthiomorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 107509450
4-(methoxymethyl)-2-[3-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 107509470
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509303
2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509382
4-(methoxymethyl)-2-(2-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509219
4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509406
N-[[2-(4,4-dimethylpiperidin-1-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107510302
4-(methoxymethyl)-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
CID 82441963
4-(methoxymethyl)-2-(2,3,5-trimethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509457
2-(2-azaspiro[4.4]nonan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 114279596

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 107509431) is 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(N2CCC(C)(C)C2)sc1C(=O)O.
What is the InChIKey of 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IQRSIRNEDKRYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2)4-5-14(7-12)11-13-8(6-17-3)9(18-11)10(15)16/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107509431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).