4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid

C13H21NO4 — CID 91483707

IUPAC4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid
SMILESC=CCC(C(=O)OCC)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-3-5-11(12(15)18-4-2)10-6-8-14(9-7-10)13(16)17/h3,10-11H,1,4-9H2,2H3,(H,16,17)
InChIKeyFLMIPEHBQLMHGF-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.13
Rot. Bonds5

About 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid

4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid (PubChem CID 91483707) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid
PubChem CID91483707
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid
SMILESC=CCC(C(=O)OCC)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-3-5-11(12(15)18-4-2)10-6-8-14(9-7-10)13(16)17/h3,10-11H,1,4-9H2,2H3,(H,16,17)
InChIKeyFLMIPEHBQLMHGF-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid (CID 91483707) is 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid is C=CCC(C(=O)OCC)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid?
The InChIKey is FLMIPEHBQLMHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-5-11(12(15)18-4-2)10-6-8-14(9-7-10)13(16)17/h3,10-11H,1,4-9H2,2H3,(H,16,17).
What are the key properties of 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid?
4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 91483707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).