1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid

C13H23NO3 — CID 63133956

IUPAC1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCCC(CC)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-4-10(5-2)11(15)14-8-6-7-13(3,9-14)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyQHEJLPMTTPLMGT-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.14
Rot. Bonds4

About 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid

1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 63133956) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID63133956
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCCC(CC)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-4-10(5-2)11(15)14-8-6-7-13(3,9-14)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyQHEJLPMTTPLMGT-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
CID 65228066
1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146734
3-methyl-1-[methyl(pentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 63135754
1-(3-amino-2-methoxypropanoyl)-3-methylpiperidine-3-carboxylic acid
CID 114145091
3-methyl-1-(2-methylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 55165506
3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid
CID 63133758
3-methyl-1-[methyl(propyl)carbamoyl]piperidine-3-carboxylic acid
CID 63136057
1-(3-ethylpentan-3-ylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 65042596
1-(dimethylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 63136050
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
3-methyl-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 63137697
1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134105

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid (CID 63133956) is 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid is CCC(CC)C(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is QHEJLPMTTPLMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-10(5-2)11(15)14-8-6-7-13(3,9-14)12(16)17/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid?
1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63133956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).