1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid

C13H25NO4S — CID 122104291

IUPAC1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCCC(CC)CS(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C13H25NO4S/c1-4-11(5-2)9-19(17,18)14-8-12(13(15)16)7-6-10(14)3/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyGMSLLWADZQMXQR-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.94
Rot. Bonds6

About 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid

1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104291) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122104291
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCCC(CC)CS(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C13H25NO4S/c1-4-11(5-2)9-19(17,18)14-8-12(13(15)16)7-6-10(14)3/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyGMSLLWADZQMXQR-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoropropylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104299
1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083362
1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104288
1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104201
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
6-methyl-1-(2-methyloxolan-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 122104491
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083384
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208
6-methyl-1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-3-carboxylic acid
CID 122104620
6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 122104610
1-(3-ethyl-2-methylpentanoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112693

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid (CID 122104291) is 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid is CCC(CC)CS(=O)(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is GMSLLWADZQMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-11(5-2)9-19(17,18)14-8-12(13(15)16)7-6-10(14)3/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 291.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).