2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid

C12H23NO4S — CID 104595563

IUPAC2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-10(2)6-9-18(16,17)13-8-5-4-7-12(13,3)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyOZXNKFCWSBADAJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.69
Rot. Bonds5

About 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid

2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 104595563) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid
PubChem CID104595563
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-10(2)6-9-18(16,17)13-8-5-4-7-12(13,3)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyOZXNKFCWSBADAJ-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595633
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 82838547
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595620
2-methyl-1-(5-methylhexan-2-yl)piperidine-2-carboxylic acid
CID 104599300
2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-2-carboxylic acid
CID 104595573
1-(3-methylbutylsulfonyl)piperidine
CID 58689013
2-methyl-1-(propylsulfamoyl)piperidine-2-carboxylic acid
CID 114807086
1-(methoxycarbonylsulfamoyl)-2-methylpiperidine-2-carboxylic acid
CID 114463047
2-methyl-1-(6-methylheptanoyl)piperidine-2-carboxylic acid
CID 115270713
2-methyl-1-[1-(2-methylpropyl)cyclopentanecarbonyl]piperidine-2-carboxylic acid
CID 104595515
1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595612
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid (CID 104595563) is 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid is CC(C)CCS(=O)(=O)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is OZXNKFCWSBADAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-10(2)6-9-18(16,17)13-8-5-4-7-12(13,3)11(14)15/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid?
2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 104595563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).