2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid

C9H13NO5 — CID 123144252

IUPAC2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid
SMILESCCC1C(C(=O)O)C(=O)CCN1C(=O)O
InChIInChI=1S/C9H13NO5/c1-2-5-7(8(12)13)6(11)3-4-10(5)9(14)15/h5,7H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyNBLXTSVRHOJHAU-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.42
Rot. Bonds2

About 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid

2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid (PubChem CID 123144252) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid
PubChem CID123144252
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid
SMILESCCC1C(C(=O)O)C(=O)CCN1C(=O)O
InChIInChI=1S/C9H13NO5/c1-2-5-7(8(12)13)6(11)3-4-10(5)9(14)15/h5,7H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyNBLXTSVRHOJHAU-UHFFFAOYSA-N
XLogP0.42
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid?
The IUPAC name of 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid (CID 123144252) is 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid is CCC1C(C(=O)O)C(=O)CCN1C(=O)O.
What is the InChIKey of 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid?
The InChIKey is NBLXTSVRHOJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-2-5-7(8(12)13)6(11)3-4-10(5)9(14)15/h5,7H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid?
2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid has a molecular weight of 215.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123144252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).