3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

C14H23NO4S — CID 68804105

IUPAC3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)C(=O)N1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C14H23NO4S/c1-14(2,3)13(18)15-10(12(16)17)8-20-11(15)9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeySQHUAPAVLYVVBH-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.81
Rot. Bonds2

About 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68804105) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID68804105
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)C(=O)N1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C14H23NO4S/c1-14(2,3)13(18)15-10(12(16)17)8-20-11(15)9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeySQHUAPAVLYVVBH-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 18602716
CID 18602716
CID 18602717
CID 18602717
CID 22804599
CID 22804599
CID 68804138
CID 68804138
CID 68804141
CID 68804141
CID 68805930
CID 68805930
CID 68806634
CID 68806634
CID 68806665
CID 68806665
CID 90878126
CID 90878126
CID 90945277
CID 90945277
CID 91134555
CID 91134555
CID 91493073
CID 91493073

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 68804105) is 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)C(=O)N1C(C(=O)O)CSC1C1CCOCC1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SQHUAPAVLYVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-14(2,3)13(18)15-10(12(16)17)8-20-11(15)9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68804105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).