1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid

C12H19NO4S — CID 2772126

IUPAC1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyJHFOAISYWJRTIM-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.51
Rot. Bonds4

About 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid

1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid (PubChem CID 2772126) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid
PubChem CID2772126
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyJHFOAISYWJRTIM-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Metiapril
CID 788183
1-(3-Mercaptopropanoyl)-6-methylpiperidine-2-carboxylic acid
CID 2834684
1-(4-Sulfanylbutanoyl)piperidine-2-carboxylic acid
CID 21319121
(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
CID 762560
6-Methyl-1-(3-methylsulfanyl-propionyl)-piperidine-2-carboxylic acid
CID 2834686
1-(3-{[3-(2-Carboxy-6-methylpiperidin-1-YL)-3-oxopropyl]disulfanyl}propanoyl)-6-methylpiperidine-2-carboxylic acid
CID 2834685
2-(3-Acetylsulfanylmethyl-2-oxo-piperidin-1-yl)-pentanoic acid
CID 12698991
1-(2-Acetylsulfanylacetyl)piperidine-2-carboxylic acid
CID 127032863
N-acetylmercaptopropionylpipecolinic acid
CID 13208316
1-(3-Acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid
CID 21319407
5-Fluoro-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]piperidine-2-carboxylic acid
CID 21319409
4-Acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid
CID 91596706

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid (CID 2772126) is 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid is CC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O.
What is the InChIKey of 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
The InChIKey is JHFOAISYWJRTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid?
1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanylpropanoyl)-6-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 2772126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).