2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid

C13H22N2O3S — CID 3069932

IUPAC2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(CC(=O)N2CCCC2)NC(C(=O)O)C(C)(C)S1
InChIInChI=1S/C13H22N2O3S/c1-12(2)10(11(17)18)14-13(3,19-12)8-9(16)15-6-4-5-7-15/h10,14H,4-8H2,1-3H3,(H,17,18)
InChIKeyKMEBOECXQNSMAT-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.28
Rot. Bonds3

About 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid

2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3069932) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID3069932
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(CC(=O)N2CCCC2)NC(C(=O)O)C(C)(C)S1
InChIInChI=1S/C13H22N2O3S/c1-12(2)10(11(17)18)14-13(3,19-12)8-9(16)15-6-4-5-7-15/h10,14H,4-8H2,1-3H3,(H,17,18)
InChIKeyKMEBOECXQNSMAT-UHFFFAOYSA-N
XLogP1.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Thiazolidinecarboxylic acid, 2-(2-(dimethylamino)-2-oxoethyl)-2,5,5-trimethyl-
CID 3069931
4-Thiazolidinecarboxylic acid, 2,5,5-trimethyl-2-(2-(4-morpholinyl)-2-oxoethyl)-
CID 3069933
4-Thiazolidinecarboxylic acid, 2,5,5-trimethyl-2-(2-oxo-2-(1-piperidinyl)ethyl)-
CID 3069936
4-Thiazolidinecarboxylic acid, 2-(2-(diethylamino)-2-oxoethyl)-2,5,5-trimethyl-
CID 3069937
4-Thiazolidinecarboxylic acid, 2,5,5-trimethyl-2-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-
CID 3069934
4-Thiazolidinecarboxylic acid, 2-(2-(3,5-dimethyl-1-piperidinyl)-2-oxoethyl)-2,5,5-trimethyl-
CID 3069935
N-Pyrrolylpenicillin
CID 195215
6-Aminopenicilloyl-butylamine
CID 44602456
2-Ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791121
2-Methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791461
(2R)-3-(methylsulfanyl)-2-{[(3S)-pyrrolidin-3-yl]formamido}propanoic acid
CID 155822796
5,5-Dimethyl-3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 68760439

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid (CID 3069932) is 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid is CC1(CC(=O)N2CCCC2)NC(C(=O)O)C(C)(C)S1.
What is the InChIKey of 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KMEBOECXQNSMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-12(2)10(11(17)18)14-13(3,19-12)8-9(16)15-6-4-5-7-15/h10,14H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid?
2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3069932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).