2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid

C12H23NO2S — CID 106745352

IUPAC2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid
SMILESCSCCCCN1CCC(C(=O)O)CC1C
InChIInChI=1S/C12H23NO2S/c1-10-9-11(12(14)15)5-7-13(10)6-3-4-8-16-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyNIFCWPJLYMHHQI-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.31
Rot. Bonds6

About 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid

2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid (PubChem CID 106745352) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid
PubChem CID106745352
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid
SMILESCSCCCCN1CCC(C(=O)O)CC1C
InChIInChI=1S/C12H23NO2S/c1-10-9-11(12(14)15)5-7-13(10)6-3-4-8-16-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyNIFCWPJLYMHHQI-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-octylpiperidine-4-carboxylic acid
CID 106744771
1-heptyl-2-methylpiperidine-4-carboxylic acid
CID 106744769
2-methyl-1-(4-methylpentyl)piperidine-4-carboxylic acid
CID 106745070
2-methyl-1-[4-(methylamino)-4-oxobutyl]piperidine-4-carboxylic acid
CID 106745125
2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
CID 106742221
1-(2-ethoxyethyl)-2-methylpiperidine-4-carboxylic acid
CID 106744774
2-methyl-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 106745002
1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid
CID 103090466
2-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine-4-carboxylic acid
CID 106744761
1-(3-methylsulfanylpropyl)pyrrolidine-2-carboxylic acid
CID 65056170
2-methyl-1-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 106745088
1-[2-(butan-2-ylamino)-2-oxoethyl]-2-methylpiperidine-4-carboxylic acid
CID 106744699

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid (CID 106745352) is 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid is CSCCCCN1CCC(C(=O)O)CC1C.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid?
The InChIKey is NIFCWPJLYMHHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10-9-11(12(14)15)5-7-13(10)6-3-4-8-16-2/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid?
2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106745352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).