3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C11H18N2O4S — CID 112626849

IUPAC3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CCC(CO)C1
InChIInChI=1S/C11H18N2O4S/c1-7-13(9(6-18-7)10(15)16)11(17)12-3-2-8(4-12)5-14/h7-9,14H,2-6H2,1H3,(H,15,16)
InChIKeyVZWUSNSIMNYUTQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.27
Rot. Bonds2

About 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 112626849) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID112626849
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CCC(CO)C1
InChIInChI=1S/C11H18N2O4S/c1-7-13(9(6-18-7)10(15)16)11(17)12-3-2-8(4-12)5-14/h7-9,14H,2-6H2,1H3,(H,15,16)
InChIKeyVZWUSNSIMNYUTQ-UHFFFAOYSA-N
XLogP0.27
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 112626849) is 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)N1CCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VZWUSNSIMNYUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7-13(9(6-18-7)10(15)16)11(17)12-3-2-8(4-12)5-14/h7-9,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 112626849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).