1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid

C11H21NO4S — CID 63123967

IUPAC1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C11H21NO4S/c1-3-4-9-17(15,16)12-7-5-11(2,6-8-12)10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyUJGPRVXWHNHEJL-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.30
Rot. Bonds5

About 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid

1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123967) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid
PubChem CID63123967
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C11H21NO4S/c1-3-4-9-17(15,16)12-7-5-11(2,6-8-12)10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyUJGPRVXWHNHEJL-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
1-butylsulfonyl-4-methylazepan-4-ol
CID 107407120
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 55177374
1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595633
1-butyl-4-methylpiperidine-4-carboxylic acid
CID 63124911
8-butylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 17377912
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 122071016
4-methyl-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxylic acid
CID 63123862
4-methyl-1-pentanoylpiperidine-4-carboxylic acid
CID 63123206
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
1-(dipropylsulfamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149519

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid (CID 63123967) is 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid is CCCCS(=O)(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid?
The InChIKey is UJGPRVXWHNHEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-4-9-17(15,16)12-7-5-11(2,6-8-12)10(13)14/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid?
1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).