2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid

C12H22N2O3S — CID 113472972

IUPAC2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESCSCC(C)NC(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-3)13-11(17)14-7-5-4-6-12(14,2)10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyZZYLGKKUQFZRKA-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds4

About 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid

2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid (PubChem CID 113472972) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
PubChem CID113472972
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESCSCC(C)NC(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-3)13-11(17)14-7-5-4-6-12(14,2)10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyZZYLGKKUQFZRKA-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid (CID 113472972) is 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid is CSCC(C)NC(=O)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The InChIKey is ZZYLGKKUQFZRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(8-18-3)13-11(17)14-7-5-4-6-12(14,2)10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 113472972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).