4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid

C12H21NO3S — CID 114427038

IUPAC4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)CCSC)C(C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-3-9-4-6-13(10(8-9)12(15)16)11(14)5-7-17-2/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyROVFGZBAKWBHEI-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.84
Rot. Bonds5

About 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid

4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid (PubChem CID 114427038) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
PubChem CID114427038
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)CCSC)C(C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-3-9-4-6-13(10(8-9)12(15)16)11(14)5-7-17-2/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyROVFGZBAKWBHEI-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-4-ethylpiperidine-2-carboxylic acid
CID 114426953
4-ethyl-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 114427347
1-(2-ethoxyacetyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426976
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
1-(6-amino-4-ethylhexanoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429706
4-ethyl-1-[2-(propylamino)acetyl]piperidine-2-carboxylic acid
CID 114429674
2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
CID 106742221
4-ethyl-1-(2-pyrrolidin-2-ylacetyl)piperidine-2-carboxylic acid
CID 114429627
1-(cyclopropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427375
4-ethyl-1-[(Z)-2-methylpent-2-enoyl]piperidine-2-carboxylic acid
CID 114427226
1-(2,4-dimethylpiperidine-1-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114430350

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid (CID 114427038) is 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid is CCC1CCN(C(=O)CCSC)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid?
The InChIKey is ROVFGZBAKWBHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-9-4-6-13(10(8-9)12(15)16)11(14)5-7-17-2/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid?
4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114427038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).