3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid

C12H22N2O4S — CID 107071891

IUPAC3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESCC(CS(C)=O)NC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-8-5-4-6-14(10(8)11(15)16)12(17)13-9(2)7-19(3)18/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyNBLLJFWZGWRNDO-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.65
Rot. Bonds4

About 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid

3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid (PubChem CID 107071891) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
PubChem CID107071891
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESCC(CS(C)=O)NC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-8-5-4-6-14(10(8)11(15)16)12(17)13-9(2)7-19(3)18/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyNBLLJFWZGWRNDO-UHFFFAOYSA-N
XLogP0.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 107071880
3-methyl-1-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl]piperidine-2-carboxylic acid
CID 107071850
2-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113486651
3-methyl-1-(2-methylsulfinylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071882
1-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071445
1-(but-3-en-2-ylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071884
3-methyl-1-(1-phenylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071187
3-methyl-1-(1-piperidin-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782109
3-methyl-1-[2-(propan-2-ylamino)acetyl]piperidine-2-carboxylic acid
CID 107068836
1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107068932
3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071782
3-methyl-1-[(2-methylcyclopropyl)carbamoyl]piperidine-2-carboxylic acid
CID 107071599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid (CID 107071891) is 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid is CC(CS(C)=O)NC(=O)N1CCCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The InChIKey is NBLLJFWZGWRNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-8-5-4-6-14(10(8)11(15)16)12(17)13-9(2)7-19(3)18/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid?
3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107071891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).