3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C12H20N2O3S — CID 106980256

IUPAC3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1(C(=O)N2CSCC2C(=O)O)CCNC1
InChIInChI=1S/C12H20N2O3S/c1-8(2)12(3-4-13-6-12)11(17)14-7-18-5-9(14)10(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyLBOURQALSQYRNS-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.61
Rot. Bonds3

About 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 106980256) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID106980256
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1(C(=O)N2CSCC2C(=O)O)CCNC1
InChIInChI=1S/C12H20N2O3S/c1-8(2)12(3-4-13-6-12)11(17)14-7-18-5-9(14)10(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyLBOURQALSQYRNS-UHFFFAOYSA-N
XLogP0.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 106980256) is 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)C1(C(=O)N2CSCC2C(=O)O)CCNC1.
What is the InChIKey of 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LBOURQALSQYRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8(2)12(3-4-13-6-12)11(17)14-7-18-5-9(14)10(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 106980256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).