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

C10H17NO3S — CID 90945277

IUPAC3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCN1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C10H17NO3S/c1-11-8(10(12)13)6-15-9(11)7-2-4-14-5-3-7/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyCEMVPNSLTADJSS-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.87
Rot. Bonds2

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

3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 90945277) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID90945277
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCN1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C10H17NO3S/c1-11-8(10(12)13)6-15-9(11)7-2-4-14-5-3-7/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyCEMVPNSLTADJSS-UHFFFAOYSA-N
XLogP0.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 90945277) is 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is CN1C(C(=O)O)CSC1C1CCOCC1.
What is the InChIKey of 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CEMVPNSLTADJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-11-8(10(12)13)6-15-9(11)7-2-4-14-5-3-7/h7-9H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 90945277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).