1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid

C11H21NO4S — CID 104595633

IUPAC1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-9-17(15,16)12-8-6-5-7-11(12,2)10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyJQXHKYPWJYFJEH-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.45
Rot. Bonds5

About 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid

1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595633) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid
PubChem CID104595633
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-9-17(15,16)12-8-6-5-7-11(12,2)10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyJQXHKYPWJYFJEH-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid
CID 104595563
2-methyl-1-(propylsulfamoyl)piperidine-2-carboxylic acid
CID 114807086
1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123967
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 82838547
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595620
2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-2-carboxylic acid
CID 104595573
1-(methoxycarbonylsulfamoyl)-2-methylpiperidine-2-carboxylic acid
CID 114463047
1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
1-butylsulfonyl-4-methylazepan-4-ol
CID 107407120
1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid
CID 104599181
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
2-methyl-1-(octylcarbamoyl)piperidine-2-carboxylic acid
CID 104598392

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid (CID 104595633) is 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid is CCCCS(=O)(=O)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid?
The InChIKey is JQXHKYPWJYFJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-4-9-17(15,16)12-8-6-5-7-11(12,2)10(13)14/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid?
1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).