3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H22N2O4S — CID 83028518

IUPAC3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NC1CCOC(C)(C)C1
InChIInChI=1S/C13H22N2O4S/c1-8-15(10(7-20-8)11(16)17)12(18)14-9-4-5-19-13(2,3)6-9/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyCOMAWKQRTAVVRK-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.50
Rot. Bonds2

About 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 83028518) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID83028518
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NC1CCOC(C)(C)C1
InChIInChI=1S/C13H22N2O4S/c1-8-15(10(7-20-8)11(16)17)12(18)14-9-4-5-19-13(2,3)6-9/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyCOMAWKQRTAVVRK-UHFFFAOYSA-N
XLogP1.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 83028518) is 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)NC1CCOC(C)(C)C1.
What is the InChIKey of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is COMAWKQRTAVVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-8-15(10(7-20-8)11(16)17)12(18)14-9-4-5-19-13(2,3)6-9/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyloxan-4-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 83028518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).