2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid

C14H27NO2S — CID 103090497

IUPAC2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid
SMILESCSCCCCN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H27NO2S/c1-14(2,13(16)17)12-7-6-9-15(11-12)8-4-5-10-18-3/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyYHRVCRKCJPYXLU-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.95
Rot. Bonds7

About 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid (PubChem CID 103090497) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid
PubChem CID103090497
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid
SMILESCSCCCCN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H27NO2S/c1-14(2,13(16)17)12-7-6-9-15(11-12)8-4-5-10-18-3/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyYHRVCRKCJPYXLU-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.95
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-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
2-[1-(2-fluoroethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197467
2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198148
2-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-3-yl]propanoic acid
CID 112590712
2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
CID 83198070
2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
CID 106727680
2-methyl-2-[1-(2-methylidenebutyl)piperidin-3-yl]propanoic acid
CID 83198145
2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198071
2-[1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198082
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
2-methyl-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 83199001
2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid (CID 103090497) is 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid is CSCCCCN1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid?
The InChIKey is YHRVCRKCJPYXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-14(2,13(16)17)12-7-6-9-15(11-12)8-4-5-10-18-3/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid has a molecular weight of 273.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 103090497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).