3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid

C12H22N2O3S — CID 107071676

IUPAC3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid
SMILESCSCCCNC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9-5-3-7-14(10(9)11(15)16)12(17)13-6-4-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQNAOZQHBNRYOIY-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds5

About 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid

3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid (PubChem CID 107071676) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid
PubChem CID107071676
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid
SMILESCSCCCNC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9-5-3-7-14(10(9)11(15)16)12(17)13-6-4-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQNAOZQHBNRYOIY-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(2-methylsulfanylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071675
1-(hexylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071691
1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 106340278
1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071685
3-methyl-1-(2-methylsulfinylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071882
3-methyl-1-(3-pyrazol-1-ylpropylcarbamoyl)piperidine-2-carboxylic acid
CID 107071854
3-methyl-1-[(2-methylcyclopentyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107419814
3-methyl-1-[2-(2-methylpropoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 107071924
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071782
1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782877
3-methyl-1-(2-thiophen-3-ylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071458

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid (CID 107071676) is 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid is CSCCCNC(=O)N1CCCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid?
The InChIKey is QNAOZQHBNRYOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-5-3-7-14(10(9)11(15)16)12(17)13-6-4-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid?
3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107071676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).