3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid

C14H27NO4S — CID 106727487

IUPAC3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)CCN1CCCCC1CCC(=O)O
InChIInChI=1S/C14H27NO4S/c1-14(2,3)20(18,19)11-10-15-9-5-4-6-12(15)7-8-13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyDWNRKHIQDTUSOK-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.92
Rot. Bonds6

About 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid

3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid (PubChem CID 106727487) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid
PubChem CID106727487
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)CCN1CCCCC1CCC(=O)O
InChIInChI=1S/C14H27NO4S/c1-14(2,3)20(18,19)11-10-15-9-5-4-6-12(15)7-8-13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyDWNRKHIQDTUSOK-UHFFFAOYSA-N
XLogP1.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-tert-butylsulfonylethyl)-2-(chloromethyl)azepane
CID 106731384
3-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-2-yl]propanoic acid
CID 62216161
3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid
CID 113326572
3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 29295033
3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid
CID 62218206
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
3-[2-(3-methylbutyl)piperidin-1-yl]propanoic acid
CID 119994332
N-[[1-(2-tert-butylsulfonylethyl)pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 106725778
3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
CID 82839707
3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid
CID 119137915
3-[1-(2-phenylpropyl)piperidin-2-yl]propanoic acid
CID 65062535
3-[tert-butyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]propanoic acid
CID 54926001

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid (CID 106727487) is 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid is CC(C)(C)S(=O)(=O)CCN1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid?
The InChIKey is DWNRKHIQDTUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-14(2,3)20(18,19)11-10-15-9-5-4-6-12(15)7-8-13(16)17/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid?
3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid has a molecular weight of 305.44 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 106727487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).