2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid

C16H21NO3S — CID 104595426

IUPAC2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-16(15(19)20)8-3-4-9-17(16)14(18)13-7-5-6-12(10-13)11-21-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,19,20)
InChIKeySJGIAJFTTMMCIY-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.02
Rot. Bonds4

About 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid

2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid (PubChem CID 104595426) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
PubChem CID104595426
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
SMILESCSCc1cccc(C(=O)N2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-16(15(19)20)8-3-4-9-17(16)14(18)13-7-5-6-12(10-13)11-21-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,19,20)
InChIKeySJGIAJFTTMMCIY-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-4-carboxylic acid
CID 63123560
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(1-ethylpyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594637
2-methyl-1-(5-oxo-5-phenylpentanoyl)piperidine-2-carboxylic acid
CID 91839356
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595385
N'-(cyclohexanecarbonyl)-3-(methylsulfanylmethyl)benzohydrazide
CID 9327285
4-methyl-1-[3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63721525
3-(methylsulfanylmethyl)benzoate
CID 7129113
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid
CID 104595377

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid (CID 104595426) is 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid is CSCc1cccc(C(=O)N2CCCCC2(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid?
The InChIKey is SJGIAJFTTMMCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(15(19)20)8-3-4-9-17(16)14(18)13-7-5-6-12(10-13)11-21-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid?
2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 104595426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).