4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid

C12H22N2O5S — CID 114430229

IUPAC4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)NCCS(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-3-9-4-6-14(10(8-9)11(15)16)12(17)13-5-7-20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyDZNUAKIOJUXAKO-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.32
Rot. Bonds5

About 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid

4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid (PubChem CID 114430229) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid
PubChem CID114430229
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)NCCS(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-3-9-4-6-14(10(8-9)11(15)16)12(17)13-5-7-20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyDZNUAKIOJUXAKO-UHFFFAOYSA-N
XLogP0.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
1-(cyclopropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427375
4-ethyl-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-2-carboxylic acid
CID 114430208
1-(cyclohex-3-en-1-ylmethylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114430337
1-(2-ethoxypropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114430528
4-ethyl-1-[(3-methylcyclobutyl)carbamoyl]piperidine-2-carboxylic acid
CID 114430520
1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
CID 64562929
4-methyl-1-(propylcarbamoyl)piperidine-2-carboxylic acid
CID 114422022
4-ethyl-1-[2-(propylamino)acetyl]piperidine-2-carboxylic acid
CID 114429674
1-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
CID 106346727
4-ethyl-1-[(2-methyloxolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 114430456
1-butanoyl-4-ethylpiperidine-2-carboxylic acid
CID 114426953

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid (CID 114430229) is 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid is CCC1CCN(C(=O)NCCS(C)(=O)=O)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid?
The InChIKey is DZNUAKIOJUXAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-9-4-6-14(10(8-9)11(15)16)12(17)13-5-7-20(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid?
4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114430229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).