1-butanoyl-4-ethylpiperidine-2-carboxylic acid

C12H21NO3 — CID 114426953

IUPAC1-butanoyl-4-ethylpiperidine-2-carboxylic acid
SMILESCCCC(=O)N1CCC(CC)CC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-5-11(14)13-7-6-9(4-2)8-10(13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyFPSWGWCQNQHLOA-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds4

About 1-butanoyl-4-ethylpiperidine-2-carboxylic acid

1-butanoyl-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114426953) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-butanoyl-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-butanoyl-4-ethylpiperidine-2-carboxylic acid
PubChem CID114426953
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-butanoyl-4-ethylpiperidine-2-carboxylic acid
SMILESCCCC(=O)N1CCC(CC)CC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-5-11(14)13-7-6-9(4-2)8-10(13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyFPSWGWCQNQHLOA-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 114427347
4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 114427038
1-(2-ethoxyacetyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426976
4-ethyl-1-[2-(propylamino)acetyl]piperidine-2-carboxylic acid
CID 114429674
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
1-(6-amino-4-ethylhexanoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429706
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]butan-1-one
CID 103352029
4-ethyl-1-(2-pyrrolidin-2-ylacetyl)piperidine-2-carboxylic acid
CID 114429627
1-(cyclopropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427375
4-ethyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]piperidine-2-carboxylic acid
CID 114427323
4-ethyl-1-[(Z)-2-methylpent-2-enoyl]piperidine-2-carboxylic acid
CID 114427226
1-(2,4-dimethylpiperidine-1-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114430350

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-butanoyl-4-ethylpiperidine-2-carboxylic acid (CID 114426953) is 1-butanoyl-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-butanoyl-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-butanoyl-4-ethylpiperidine-2-carboxylic acid is CCCC(=O)N1CCC(CC)CC1C(=O)O.
What is the InChIKey of 1-butanoyl-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is FPSWGWCQNQHLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-11(14)13-7-6-9(4-2)8-10(13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-butanoyl-4-ethylpiperidine-2-carboxylic acid?
1-butanoyl-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).