1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid

C12H19NO4S — CID 14181612

IUPAC1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-8(7-18-9(2)14)11(15)13-6-4-3-5-10(13)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyNYMSNGZSOMVSJD-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.37
Rot. Bonds4

About 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid

1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid (PubChem CID 14181612) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid
PubChem CID14181612
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-8(7-18-9(2)14)11(15)13-6-4-3-5-10(13)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyNYMSNGZSOMVSJD-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid (CID 14181612) is 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid?
The InChIKey is NYMSNGZSOMVSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8(7-18-9(2)14)11(15)13-6-4-3-5-10(13)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid?
1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 14181612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).