1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid

C13H23NO5S — CID 103803395

IUPAC1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid
SMILESCC(C)CCS(=O)(=O)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-10(2)5-8-20(18,19)9-12(15)14-6-3-11(4-7-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCGEUHLJERDVWJG-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.77
Rot. Bonds6

About 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid

1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid (PubChem CID 103803395) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid
PubChem CID103803395
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid
SMILESCC(C)CCS(=O)(=O)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-10(2)5-8-20(18,19)9-12(15)14-6-3-11(4-7-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCGEUHLJERDVWJG-UHFFFAOYSA-N
XLogP0.77
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 125149048
1-[2-(2-methylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103869483
2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one
CID 171725648
2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236177
1-[2-[methyl(2-methylpentanoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236201
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032262
5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid
CID 117098067
1-(2-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile
CID 82183138
1-[2-[1-(dimethylamino)propan-2-yl-ethylamino]acetyl]piperidine-4-carboxylic acid
CID 103189745
1-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103239210
1-[3-(ethylamino)butanoyl]piperidine-4-carboxylic acid
CID 62837825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid (CID 103803395) is 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid is CC(C)CCS(=O)(=O)CC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is CGEUHLJERDVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-10(2)5-8-20(18,19)9-12(15)14-6-3-11(4-7-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid?
1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 103803395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).