5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid

C17H23NO3S — CID 122119825

IUPAC5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccccc2SC(C)C)C1
InChIInChI=1S/C17H23NO3S/c1-11(2)22-15-7-5-4-6-14(15)16(19)18-9-12(3)8-13(10-18)17(20)21/h4-7,11-13H,8-10H2,1-3H3,(H,20,21)
InChIKeyPZJYZGPMXGSIIA-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.37
Rot. Bonds4

About 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid

5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 122119825) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
PubChem CID122119825
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccccc2SC(C)C)C1
InChIInChI=1S/C17H23NO3S/c1-11(2)22-15-7-5-4-6-14(15)16(19)18-9-12(3)8-13(10-18)17(20)21/h4-7,11-13H,8-10H2,1-3H3,(H,20,21)
InChIKeyPZJYZGPMXGSIIA-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
5-methyl-1-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122117997
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119412080
1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
1-(2-hydroxy-3-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117423
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119491726
1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119308

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid (CID 122119825) is 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccccc2SC(C)C)C1.
What is the InChIKey of 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is PZJYZGPMXGSIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11(2)22-15-7-5-4-6-14(15)16(19)18-9-12(3)8-13(10-18)17(20)21/h4-7,11-13H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122119825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).