5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

C17H24N2O4S — CID 122123831

IUPAC5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2ccc(CS(C)=O)cc2)C1
InChIInChI=1S/C17H24N2O4S/c1-12-7-15(16(20)21)10-19(9-12)17(22)18-8-13-3-5-14(6-4-13)11-24(2)23/h3-6,12,15H,7-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyDQCZNXIPISHANR-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.82
Rot. Bonds5

About 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122123831) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122123831
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2ccc(CS(C)=O)cc2)C1
InChIInChI=1S/C17H24N2O4S/c1-12-7-15(16(20)21)10-19(9-12)17(22)18-8-13-3-5-14(6-4-13)11-24(2)23/h3-6,12,15H,7-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyDQCZNXIPISHANR-UHFFFAOYSA-N
XLogP1.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123820
1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122368
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122618
5-methyl-1-[(2-methyl-1,3-dihydroinden-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123345
5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122121950
5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122190
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122233

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122123831) is 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCc2ccc(CS(C)=O)cc2)C1.
What is the InChIKey of 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is DQCZNXIPISHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12-7-15(16(20)21)10-19(9-12)17(22)18-8-13-3-5-14(6-4-13)11-24(2)23/h3-6,12,15H,7-11H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122123831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).