3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid

C14H27NO4S — CID 104937121

IUPAC3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C)CCS(=O)(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H27NO4S/c1-14(2,3)8-10-20(18,19)15-9-4-5-12(11-15)6-7-13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyXIABDECEZWFCQO-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.33
Rot. Bonds6

About 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid

3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid (PubChem CID 104937121) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid
PubChem CID104937121
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C)CCS(=O)(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H27NO4S/c1-14(2,3)8-10-20(18,19)15-9-4-5-12(11-15)6-7-13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyXIABDECEZWFCQO-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3,3-dimethylbutylsulfonyl)piperidin-3-amine
CID 102977594
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
CID 63241611
3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid
CID 63855675
4-(3-hydroxypiperidin-1-yl)sulfonylbutanoic acid
CID 43503064
3-[1-(3-hydroxy-3-methylbutyl)piperidin-3-yl]propanoic acid
CID 79356125
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylpropanoic acid
CID 93086343
1-(3,3-dimethylbutylsulfonyl)-3-pyrrolidin-2-ylpiperidine
CID 103832257
2-[1-(3-methoxypropylsulfonyl)piperidin-3-yl]ethanol
CID 63290285
2-[1-(2-aminoethylsulfonyl)piperidin-3-yl]ethanol
CID 107227327
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
3-[1-(2-cyclopentyl-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 120536477

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid (CID 104937121) is 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid is CC(C)(C)CCS(=O)(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid?
The InChIKey is XIABDECEZWFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-14(2,3)8-10-20(18,19)15-9-4-5-12(11-15)6-7-13(16)17/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid?
3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid has a molecular weight of 305.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 104937121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).