1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid

C13H25NO4S — CID 122083362

IUPAC1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C13H25NO4S/c1-10-5-6-11(12(15)16)9-14(10)19(17,18)8-7-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyYMRLPEDWLAPEIE-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.94
Rot. Bonds4

About 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid

1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083362) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122083362
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C13H25NO4S/c1-10-5-6-11(12(15)16)9-14(10)19(17,18)8-7-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyYMRLPEDWLAPEIE-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104288
1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104291
1-(2,2-dimethylpropyl)-6-methylpiperidine-3-carboxylic acid
CID 130901537
6-methyl-1-(2-methyloxolan-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 122104491
1-(3-aminopropylsulfonyl)-6-methylpiperidine-3-carboxamide
CID 54988855
6-methyl-1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-3-carboxylic acid
CID 122104620
1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104201
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104498
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid (CID 122083362) is 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1S(=O)(=O)CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is YMRLPEDWLAPEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-10-5-6-11(12(15)16)9-14(10)19(17,18)8-7-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid?
1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 291.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).