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

C15H21N3O3S — CID 122117013

IUPAC5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C2CCCN2c2nccs2)C1
InChIInChI=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)
InChIKeyLSJFTUGLQFGNAB-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.68
Rot. Bonds3

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 Name5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID122117013
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name5-methyl-1-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C2CCCN2c2nccs2)C1
InChIInChI=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)
InChIKeyLSJFTUGLQFGNAB-UHFFFAOYSA-N
XLogP1.68
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).