5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid

C15H21N3O3S — CID 122117013

About 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid

5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122117013) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
• PubChem CID: 122117013
• Molecular Formula: C15H21N3O3S
• Molecular Weight: 323.42 g/mol
• Exact Mass: 323.13
• IUPAC Name: 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
• SMILES: CC1CC(C(=O)O)CN(C(=O)C2CCCN2c2nccs2)C1
• InChI: InChI=1S/C15H21N3O3S/c1-10-7-11(14(20)21)9-17(8-10)13(19)12-3-2-5-18(12)15-16-4-6-22-15/h4,6,10-12H,2-3,5,7-9H2,1H3,(H,20,21)
• InChIKey: LSJFTUGLQFGNAB-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.42
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

The IUPAC name of 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid (CID 122117013) is 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C2CCCN2c2nccs2)C1.

What is the InChIKey of 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

The InChIKey is LSJFTUGLQFGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10-7-11(14(20)21)9-17(8-10)13(19)12-3-2-5-18(12)15-16-4-6-22-15/h4,6,10-12H,2-3,5,7-9H2,1H3,(H,20,21).

What are the key properties of 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).