2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid

C12H18N2O2S — CID 167797542

IUPAC2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCC[C@@H]1CC[C@H](C)N1c1nc(C(=O)O)c(C)s1
InChIInChI=1S/C12H18N2O2S/c1-4-9-6-5-7(2)14(9)12-13-10(11(15)16)8(3)17-12/h7,9H,4-6H2,1-3H3,(H,15,16)/t7-,9+/m0/s1
InChIKeyOQLJELPYKBJKPK-IONNQARKSA-N
MW254.35 g/mol
LogP2.92
Rot. Bonds3

About 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 167797542) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID167797542
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCC[C@@H]1CC[C@H](C)N1c1nc(C(=O)O)c(C)s1
InChIInChI=1S/C12H18N2O2S/c1-4-9-6-5-7(2)14(9)12-13-10(11(15)16)8(3)17-12/h7,9H,4-6H2,1-3H3,(H,15,16)/t7-,9+/m0/s1
InChIKeyOQLJELPYKBJKPK-IONNQARKSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83221733
2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 83221810
2-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 83224673
6-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 83219200
N-[[4-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 83221331
[4-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 83221011
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113307331
2-(cyclopropylmethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422719
methyl 2-(2-ethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306720
4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-thiazole
CID 83220770
1-[5-methyl-2-(2-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]ethanone
CID 130834392
N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 83221890

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 167797542) is 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is CC[C@@H]1CC[C@H](C)N1c1nc(C(=O)O)c(C)s1.
What is the InChIKey of 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is OQLJELPYKBJKPK-IONNQARKSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-9-6-5-7(2)14(9)12-13-10(11(15)16)8(3)17-12/h7,9H,4-6H2,1-3H3,(H,15,16)/t7-,9+/m0/s1.
What are the key properties of 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167797542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).