1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid

C10H15NO4S — CID 127032863

IUPAC1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid
SMILESCC(=O)SCC(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C10H15NO4S/c1-7(12)16-6-9(13)11-5-3-2-4-8(11)10(14)15/h8H,2-6H2,1H3,(H,14,15)
InChIKeyKBIYMYNHZRTYHN-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.73
Rot. Bonds3

About 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid

1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid (PubChem CID 127032863) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid
PubChem CID127032863
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid
SMILESCC(=O)SCC(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C10H15NO4S/c1-7(12)16-6-9(13)11-5-3-2-4-8(11)10(14)15/h8H,2-6H2,1H3,(H,14,15)
InChIKeyKBIYMYNHZRTYHN-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.73
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
(2S)-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
CID 44320454
1-Acetylpiperidine-2-carboxylic acid
CID 4472712
(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
CID 93518314
1-Acetyl-2-carboxypiperidine
CID 5287692
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 13208342
1-(2-Sulfanylacetyl)piperidine-2-carboxylic acid
CID 21319089
1-(4-Sulfanylbutanoyl)piperidine-2-carboxylic acid
CID 21319121
1-(3-Sulfanylpropanoyl)piperidine-2-carboxylic acid
CID 21319129
(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
CID 762560
1-[3-(Acetylsulfanyl)propanoyl]-6-methyl-2-piperidinecarboxylic acid
CID 2772126

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid (CID 127032863) is 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid is CC(=O)SCC(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid?
The InChIKey is KBIYMYNHZRTYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-7(12)16-6-9(13)11-5-3-2-4-8(11)10(14)15/h8H,2-6H2,1H3,(H,14,15).
What are the key properties of 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid?
1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylsulfanylacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 127032863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).