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

C15H21NO2S — CID 79228199

IUPAC4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)7-9-16(10-8-15)11-12-19-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,17,18)
InChIKeyWQSGZFFBCOTUHG-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.97
Rot. Bonds5

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

4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid (PubChem CID 79228199) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
PubChem CID79228199
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)7-9-16(10-8-15)11-12-19-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,17,18)
InChIKeyWQSGZFFBCOTUHG-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid (CID 79228199) is 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(CCSc2ccccc2)CC1.
What is the InChIKey of 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid?
The InChIKey is WQSGZFFBCOTUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(14(17)18)7-9-16(10-8-15)11-12-19-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,17,18).
What are the key properties of 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid?
4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 79228199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).