2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid

C15H21NO2S — CID 104598722

IUPAC2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1CCSc1ccccc1
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)9-5-6-10-16(15)11-12-19-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,17,18)
InChIKeyJSEWBGLROLCJHS-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.11
Rot. Bonds5

About 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid

2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid (PubChem CID 104598722) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid
PubChem CID104598722
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1CCSc1ccccc1
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)9-5-6-10-16(15)11-12-19-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,17,18)
InChIKeyJSEWBGLROLCJHS-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199
3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
CID 79228539
2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 104598488
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
CID 175209892
2-methyl-1-(2-thiophen-3-ylethyl)piperidine-2-carboxylic acid
CID 104598702
4,4-dimethyl-1-(2-phenylsulfanylethyl)piperidine
CID 18723211
2-methyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 113431089
1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
CID 79228801
3-methyl-1-(2-phenylsulfanylethyl)pyrrolidin-3-ol
CID 103728813
1-(3-amino-2-phenylpropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597324
1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598930
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66419546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid (CID 104598722) is 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1CCSc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid?
The InChIKey is JSEWBGLROLCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(14(17)18)9-5-6-10-16(15)11-12-19-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,17,18).
What are the key properties of 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid?
2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 104598722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).