4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid

C12H22N2O3 — CID 43578327

IUPAC4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
SMILESCCN1CCC(N(C)C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-3-14-8-6-10(7-9-14)13(2)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyPZXGPUHHMFWQBF-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.79
Rot. Bonds5

About 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid

4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid (PubChem CID 43578327) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
PubChem CID43578327
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
SMILESCCN1CCC(N(C)C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-3-14-8-6-10(7-9-14)13(2)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyPZXGPUHHMFWQBF-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid (CID 43578327) is 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid is CCN1CCC(N(C)C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
The InChIKey is PZXGPUHHMFWQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-14-8-6-10(7-9-14)13(2)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43578327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).