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

C15H21NO2S — CID 79228539

IUPAC3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(CCSc2ccccc2)C1
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)8-5-9-16(12-15)10-11-19-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,18)
InChIKeyXTRALFDCJOPXMJ-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.97
Rot. Bonds5

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

3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 79228539) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID79228539
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(CCSc2ccccc2)C1
InChIInChI=1S/C15H21NO2S/c1-15(14(17)18)8-5-9-16(12-15)10-11-19-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,18)
InChIKeyXTRALFDCJOPXMJ-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 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid (CID 79228539) is 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(CCSc2ccccc2)C1.
What is the InChIKey of 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is XTRALFDCJOPXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(14(17)18)8-5-9-16(12-15)10-11-19-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid?
3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-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 3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 79228539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).