1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid

C13H23NO3S — CID 63134117

IUPAC1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
SMILESCCCCSCC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H23NO3S/c1-3-4-8-18-9-11(15)14-7-5-6-13(2,10-14)12(16)17/h3-10H2,1-2H3,(H,16,17)
InChIKeyMLUQCYFEXFLPMJ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds6

About 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid

1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 63134117) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID63134117
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
SMILESCCCCSCC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H23NO3S/c1-3-4-8-18-9-11(15)14-7-5-6-13(2,10-14)12(16)17/h3-10H2,1-2H3,(H,16,17)
InChIKeyMLUQCYFEXFLPMJ-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-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

Related Compounds

3-methyl-1-[methyl(propyl)carbamoyl]piperidine-3-carboxylic acid
CID 63136057
1-[2-(1-aminocyclohexyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 64677649
3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 63134016
1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133956
1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133499
3-methyl-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 55165297
(3S)-3-methyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-3-carboxylic acid
CID 124755509
1-(3-ethylpentan-3-ylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 65042596
1-(dimethylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 63136050
1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164784
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
(3R)-1-ethyl-3-methylpiperidine-3-carboxylic acid
CID 26722586

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid (CID 63134117) is 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid is CCCCSCC(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is MLUQCYFEXFLPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-4-8-18-9-11(15)14-7-5-6-13(2,10-14)12(16)17/h3-10H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid?
1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63134117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).