4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid

C11H17NO4 — CID 70246318

IUPAC4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C=CC1CCN(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-2-16-10(13)4-3-9-5-7-12(8-6-9)11(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15)
InChIKeyCGIRMYUYPIQTJN-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.50
Rot. Bonds3

About 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid

4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid (PubChem CID 70246318) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
PubChem CID70246318
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C=CC1CCN(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-2-16-10(13)4-3-9-5-7-12(8-6-9)11(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15)
InChIKeyCGIRMYUYPIQTJN-UHFFFAOYSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid (CID 70246318) is 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid is CCOC(=O)C=CC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid?
The InChIKey is CGIRMYUYPIQTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-16-10(13)4-3-9-5-7-12(8-6-9)11(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15).
What are the key properties of 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid?
4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 70246318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).