3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

C14H23NO5S — CID 68804141

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C14H23NO5S/c1-14(2,3)20-13(18)15-10(12(16)17)8-21-11(15)9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyYNVXYWSXBMRLLG-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.18
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68804141) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID68804141
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C14H23NO5S/c1-14(2,3)20-13(18)15-10(12(16)17)8-21-11(15)9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyYNVXYWSXBMRLLG-UHFFFAOYSA-N
XLogP2.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 68804141) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)CSC1C1CCOCC1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YNVXYWSXBMRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-14(2,3)20-13(18)15-10(12(16)17)8-21-11(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-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68804141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).