4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C11H16N2O2S — CID 60973649

IUPAC4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCC1CCCN1Cc1csc(C(=O)O)n1
InChIInChI=1S/C11H16N2O2S/c1-2-9-4-3-5-13(9)6-8-7-16-10(12-8)11(14)15/h7,9H,2-6H2,1H3,(H,14,15)
InChIKeyRMNNRIINYINORE-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.22
Rot. Bonds4

About 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 60973649) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID60973649
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCC1CCCN1Cc1csc(C(=O)O)n1
InChIInChI=1S/C11H16N2O2S/c1-2-9-4-3-5-13(9)6-8-7-16-10(12-8)11(14)15/h7,9H,2-6H2,1H3,(H,14,15)
InChIKeyRMNNRIINYINORE-UHFFFAOYSA-N
XLogP2.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 104690534
4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 54986265
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 63583136
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carbohydrazide
CID 63573567
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79545913
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
[(2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 62040964
2-[2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032241
2-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370722
1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441678
4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 55033011

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 60973649) is 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is CCC1CCCN1Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is RMNNRIINYINORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-9-4-3-5-13(9)6-8-7-16-10(12-8)11(14)15/h7,9H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 60973649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).