1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid

C13H23NO4 — CID 112568227

IUPAC1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid
SMILESCCC(CC)CN1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-9(4-2)7-14-6-5-10(12(15)16)11(8-14)13(17)18/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOWXSGYYICYJYIK-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.53
Rot. Bonds6

About 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid

1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid (PubChem CID 112568227) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid
PubChem CID112568227
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid
SMILESCCC(CC)CN1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-9(4-2)7-14-6-5-10(12(15)16)11(8-14)13(17)18/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOWXSGYYICYJYIK-UHFFFAOYSA-N
XLogP1.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-octylpiperidine-3,4-dicarboxylic acid
CID 115918660
1-[2-(ethylamino)-2-oxoethyl]piperidine-3,4-dicarboxylic acid
CID 112568166
1-(3-hydroxypropyl)piperidine-3,4-dicarboxylic acid
CID 112568235
1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid
CID 106727684
1-[1-(2-ethylbutyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 65065192
2-[1-(2-ethylbutyl)pyrrolidin-3-yl]ethanol
CID 115875415
3-chloro-1-(2-ethylbutyl)piperidine
CID 82924534
1-[(5-methyloxolan-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 103136020
1-[2-(tert-butylamino)-2-oxoethyl]piperidine-3,4-dicarboxylic acid
CID 115918685
1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568256
4-methyl-1-[2-(sulfanylmethyl)butyl]piperidin-3-ol
CID 102969155
1-(2-ethylbutyl)-4-methylpiperidine-2-carboxylic acid
CID 114426624

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid (CID 112568227) is 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid is CCC(CC)CN1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is OWXSGYYICYJYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-9(4-2)7-14-6-5-10(12(15)16)11(8-14)13(17)18/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid?
1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 112568227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).